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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:06:03 UTC

Update Date

2021-09-26 23:05:53 UTC

HMDB ID

HMDB0252950

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide

Description

(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review very few articles have been published on (S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-1-(sec-butyl)-n-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1h-indole-4-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112113062D          

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 35 36  2  0  0  0  0
 33 37  1  0  0  0  0
 31 38  1  0  0  0  0
  7 39  1  0  0  0  0
M  END

HMDB0252950
     RDKit          3D
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-me...
 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.7765    6.7569   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 74  1  0
 35 75  1  0
 37 76  1  0
 38 77  1  0
M  END


  Mrv1652309112113062D          

 39 43  0  0  0  0            999 V2000
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9246   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 33 37  1  0  0  0  0
 31 38  1  0  0  0  0
  7 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252950

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)

> <INCHI_KEY>
FKSFKBQGSFSOSM-UHFFFAOYSA-N

> <FORMULA>
C31H38N6O2

> <MOLECULAR_WEIGHT>
526.685

> <EXACT_MASS>
526.305624488

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.295990318298045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(butan-2-yl)-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.871105248000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.448694038887368

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.636456922239478

> <JCHEM_PKA_STRONGEST_BASIC>
8.786854160707978

> <JCHEM_POLAR_SURFACE_AREA>
91.28999999999999

> <JCHEM_REFRACTIVITY>
159.24260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1-(sec-butyl)indole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252950
     RDKit          3D
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-me...
 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.7765    6.7569   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    5.6195   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    4.6607    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    5.3413    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    3.6333    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    3.8819   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.6772   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    2.6908   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.7033   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    0.3294   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.2685   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -0.8035   -2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.0582   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    0.1321    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -0.9098    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561   -1.7122    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -1.4373    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699   -2.8665    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853   -3.1082   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340   -4.4389   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365   -2.2494   -1.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -1.1448   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -0.3766   -1.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -0.3974   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    0.1564   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.5778   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    0.2329   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -0.5175   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -1.7997    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455   -2.4880    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413   -2.7781    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6226   -4.0133    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454   -4.9280    0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -4.5046   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -2.9652   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.5649    0.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -1.8726    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    1.5278    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    2.3108   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    6.7415   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    7.6977   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    6.8040    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    4.9407   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    5.8827   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    4.1703    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    4.6384    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    5.5370    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    6.2565    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    4.8365   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    1.9300   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    2.8878   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    3.6403   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -1.0841   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950   -0.0745    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    1.1386    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697   -2.0965    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -0.3600    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -1.6249    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115   -3.5179    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -4.8918   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503   -5.1003   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -4.2216   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -2.4514   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.4408   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.2427   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    0.0837   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -3.0213    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3684   -1.9055    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5942   -3.6969    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -4.5067    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3159   -5.9048    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4652   -4.9216   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   -4.7419   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9459   -2.6496   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4392   -2.5409   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -2.5307    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    1.9820    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
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 10 24  1  0
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 34 35  1  0
 29 36  1  0
 36 37  2  0
 25 38  1  0
 38 39  2  0
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 39  9  1  0
 22 15  1  0
 37 26  1  0
 35 30  1  0
  1 40  1  0
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  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
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 35 74  1  0
 35 75  1  0
 37 76  1  0
 38 77  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.259  -2.843   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      11.592  -5.153   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.926  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.260  -5.153   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      14.260  -6.693   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.926  -7.463   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.592  -6.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       6.258   2.547   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.925   7.167   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.259   6.397   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      10.259   4.857   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.925   2.547   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.592   7.167   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.258   7.167   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8    5                                                  
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    9   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38   31                                                            
CONECT   39    7                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0252950
HETATM    1  C1  UNL     1      -1.777   6.757  -0.783  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.832   5.620  -0.861  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.889   4.661   0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.582   5.341   1.616  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.151   3.633   0.024  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.384   3.882  -0.391  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.012   2.677  -0.772  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.383   2.691  -1.329  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.110   1.703  -0.556  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.114   0.329  -0.817  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.331  -0.269  -1.314  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.574  -0.803  -2.275  1.00  0.00           O  
HETATM   13  N2  UNL     1       3.414  -0.058  -0.330  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.416   0.132   0.573  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.505  -0.910   0.297  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.956  -1.712   1.288  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.755  -1.437   2.714  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.670  -2.866   0.841  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.885  -3.108  -0.470  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.434  -4.439  -0.974  1.00  0.00           C  
HETATM   21  N3  UNL     1       6.436  -2.249  -1.407  1.00  0.00           N  
HETATM   22  C18 UNL     1       5.744  -1.145  -1.057  1.00  0.00           C  
HETATM   23  O2  UNL     1       5.383  -0.377  -1.962  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.005  -0.397  -0.605  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.159   0.156  -0.119  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.391  -0.578  -0.013  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.600   0.233  -0.142  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.700  -0.517  -0.023  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.925  -1.800   0.188  1.00  0.00           C  
HETATM   30  N4  UNL     1      -6.146  -2.488   0.351  1.00  0.00           N  
HETATM   31  C25 UNL     1      -6.741  -2.778   1.670  1.00  0.00           C  
HETATM   32  C26 UNL     1      -7.623  -4.013   1.458  1.00  0.00           C  
HETATM   33  N5  UNL     1      -6.945  -4.928   0.592  1.00  0.00           N  
HETATM   34  C27 UNL     1      -6.758  -4.505  -0.749  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.913  -2.965  -0.802  1.00  0.00           C  
HETATM   36  N6  UNL     1      -3.702  -2.565   0.305  1.00  0.00           N  
HETATM   37  C29 UNL     1      -2.565  -1.873   0.195  1.00  0.00           C  
HETATM   38  C30 UNL     1      -1.115   1.528   0.144  1.00  0.00           C  
HETATM   39  C31 UNL     1      -0.026   2.311  -0.066  1.00  0.00           C  
HETATM   40  H1  UNL     1      -2.425   6.742  -1.649  1.00  0.00           H  
HETATM   41  H2  UNL     1      -1.160   7.698  -0.886  1.00  0.00           H  
HETATM   42  H3  UNL     1      -2.294   6.804   0.175  1.00  0.00           H  
HETATM   43  H4  UNL     1      -1.072   4.941  -1.744  1.00  0.00           H  
HETATM   44  H5  UNL     1       0.222   5.883  -1.019  1.00  0.00           H  
HETATM   45  H6  UNL     1      -1.845   4.170   0.334  1.00  0.00           H  
HETATM   46  H7  UNL     1      -0.031   4.638   2.260  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.537   5.537   2.139  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.041   6.257   1.498  1.00  0.00           H  
HETATM   49  H10 UNL     1       1.842   4.837  -0.414  1.00  0.00           H  
HETATM   50  H11 UNL     1       3.624   1.930  -2.061  1.00  0.00           H  
HETATM   51  H12 UNL     1       4.174   2.888  -0.594  1.00  0.00           H  
HETATM   52  H13 UNL     1       3.412   3.640  -1.971  1.00  0.00           H  
HETATM   53  H14 UNL     1       4.013  -1.084  -0.911  1.00  0.00           H  
HETATM   54  H15 UNL     1       3.995  -0.075   1.614  1.00  0.00           H  
HETATM   55  H16 UNL     1       4.831   1.139   0.644  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.470  -2.097   3.332  1.00  0.00           H  
HETATM   57  H18 UNL     1       6.070  -0.360   2.909  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.786  -1.625   3.141  1.00  0.00           H  
HETATM   59  H20 UNL     1       7.012  -3.518   1.612  1.00  0.00           H  
HETATM   60  H21 UNL     1       6.564  -4.892  -1.601  1.00  0.00           H  
HETATM   61  H22 UNL     1       7.550  -5.100  -0.123  1.00  0.00           H  
HETATM   62  H23 UNL     1       8.255  -4.222  -1.645  1.00  0.00           H  
HETATM   63  H24 UNL     1       6.642  -2.451  -2.394  1.00  0.00           H  
HETATM   64  H25 UNL     1       0.036  -1.441  -0.820  1.00  0.00           H  
HETATM   65  H26 UNL     1      -3.530   1.243  -0.325  1.00  0.00           H  
HETATM   66  H27 UNL     1      -5.662   0.084  -0.101  1.00  0.00           H  
HETATM   67  H28 UNL     1      -5.968  -3.021   2.376  1.00  0.00           H  
HETATM   68  H29 UNL     1      -7.368  -1.905   1.939  1.00  0.00           H  
HETATM   69  H30 UNL     1      -8.594  -3.697   1.024  1.00  0.00           H  
HETATM   70  H31 UNL     1      -7.801  -4.507   2.431  1.00  0.00           H  
HETATM   71  H32 UNL     1      -7.316  -5.905   0.674  1.00  0.00           H  
HETATM   72  H33 UNL     1      -7.465  -4.922  -1.459  1.00  0.00           H  
HETATM   73  H34 UNL     1      -5.710  -4.742  -1.087  1.00  0.00           H  
HETATM   74  H35 UNL     1      -7.946  -2.650  -0.722  1.00  0.00           H  
HETATM   75  H36 UNL     1      -6.439  -2.541  -1.706  1.00  0.00           H  
HETATM   76  H37 UNL     1      -1.646  -2.531   0.280  1.00  0.00           H  
HETATM   77  H38 UNL     1      -2.003   1.982   0.560  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4    5   45
CONECT    4   46   47   48
CONECT    5    6   39
CONECT    6    7    7   49
CONECT    7    8    9
CONECT    8   50   51   52
CONECT    9   10   10   39
CONECT   10   11   24
CONECT   11   12   12   13
CONECT   13   14   53
CONECT   14   15   54   55
CONECT   15   16   16   22
CONECT   16   17   18
CONECT   17   56   57   58
CONECT   18   19   19   59
CONECT   19   20   21
CONECT   20   60   61   62
CONECT   21   22   63
CONECT   22   23   23
CONECT   24   25   25   64
CONECT   25   26   38
CONECT   26   27   27   37
CONECT   27   28   65
CONECT   28   29   29   66
CONECT   29   30   36
CONECT   30   31   35
CONECT   31   32   67   68
CONECT   32   33   69   70
CONECT   33   34   71
CONECT   34   35   72   73
CONECT   35   74   75
CONECT   36   37   37
CONECT   37   76
CONECT   38   39   39   77
END

HMDB0252950
     RDKit          3D
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-me...
 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.7765    6.7569   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    5.6195   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    4.6607    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    5.3413    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    3.6333    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    3.8819   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.6772   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    2.6908   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.7033   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    0.3294   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.2685   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -0.8035   -2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.0582   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    0.1321    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -0.9098    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561   -1.7122    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -1.4373    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699   -2.8665    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853   -3.1082   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340   -4.4389   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365   -2.2494   -1.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -1.1448   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -0.3766   -1.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -0.3974   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    0.1564   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.5778   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    0.2329   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -0.5175   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -1.7997    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455   -2.4880    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413   -2.7781    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6226   -4.0133    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454   -4.9280    0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -4.5046   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -2.9652   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.5649    0.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -1.8726    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    1.5278    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    2.3108   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    6.7415   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    7.6977   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    6.8040    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    4.9407   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    5.8827   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    4.1703    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    4.6384    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    5.5370    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    6.2565    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    4.8365   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    1.9300   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    2.8878   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    3.6403   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -1.0841   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950   -0.0745    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    1.1386    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697   -2.0965    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -0.3600    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -1.6249    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115   -3.5179    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -4.8918   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503   -5.1003   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -4.2216   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -2.4514   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.4408   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.2427   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    0.0837   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -3.0213    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3684   -1.9055    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5942   -3.6969    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -4.5067    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3159   -5.9048    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4652   -4.9216   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   -4.7419   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9459   -2.6496   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4392   -2.5409   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -2.5307    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    1.9820    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 29 36  1  0
 36 37  2  0
 25 38  1  0
 38 39  2  0
 39  5  1  0
 39  9  1  0
 22 15  1  0
 37 26  1  0
 35 30  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 24 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 37 76  1  0
 38 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(Butan-2-yl)-N-[(2-hydroxy-4,6-dimethylpyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboximidate	HMDB

Chemical Formula

C₃₁H₃₈N₆O₂

Average Molecular Weight

526.685

Monoisotopic Molecular Weight

526.305624488

IUPAC Name

1-(butan-2-yl)-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide

Traditional Name

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1-(sec-butyl)indole-4-carboxamide

CAS Registry Number

Not Available

SMILES

CCC(C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O

InChI Identifier

InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)

InChI Key

FKSFKBQGSFSOSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

Pyridinylpiperazine
N-arylpiperazine
3-methylindole
N-alkylindole
3-alkylindole
Indole
Indole or derivatives
Dialkylarylamine
Hydroxypyridine
Aminopyridine
Methylpyridine
Imidolactam
Pyridine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.86	ALOGPS
logP	3.87	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.24 m³·mol⁻¹	ChemAxon
Polarizability	61.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	253.561	30932474
DeepCCS	[M+Na]+	228.986	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.7327 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1035.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	131.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	143.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	396.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	365.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	452.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	759.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	370.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1384.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	361.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	366.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide	CCC(C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O	5273.3	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide	CCC(C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O	4700.9	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide	CCC(C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O	5436.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	5086.8	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	4885.4	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	6003.7	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	4856.1	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	4660.3	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5966.2	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	4998.1	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	4680.1	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5966.5	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	4911.3	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	4917.6	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	5744.8	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	5057.2	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	4941.3	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	5745.6	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	4814.4	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	4722.5	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5674.5	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,3TMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	4883.8	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,3TMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	4963.6	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,3TMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C)C3=O)[Si](C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C)CC4)N=C3)C=C21	5517.0	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TBDMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5327.2	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TBDMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5042.5	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TBDMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	6067.3	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TBDMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5054.9	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TBDMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	4849.8	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TBDMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5954.1	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TBDMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5184.7	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TBDMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	4891.6	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,1TBDMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5925.4	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TBDMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5275.6	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TBDMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5264.0	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TBDMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)[NH]C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5801.3	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TBDMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5453.2	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TBDMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5292.2	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TBDMS,isomer #2	CCC(C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5775.1	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TBDMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5180.7	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TBDMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5123.6	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,2TBDMS,isomer #3	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCNCC4)N=C3)C=C21	5654.3	Standard polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,3TBDMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5418.4	Semi standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,3TBDMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5490.8	Standard non polar	33892256
(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide,3TBDMS,isomer #1	CCC(C)N1C=C(C)C2=C(C(=O)N(CC3=C(C)C=C(C)N([Si](C)(C)C(C)(C)C)C3=O)[Si](C)(C)C(C)(C)C)C=C(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)N=C3)C=C21	5588.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide 10V, Positive-QTOF	splash10-004i-0000090000-7db75e5a50d12a4e8b5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide 20V, Positive-QTOF	splash10-004i-0506590000-e63d80f87c681a698d13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide 40V, Positive-QTOF	splash10-0002-0029310000-5072b735b7ae24f41165	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide 10V, Negative-QTOF	splash10-004i-0002090000-17f67affc9f758d351b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide 20V, Negative-QTOF	splash10-004s-1185590000-b611ccf51ed8743cd587	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide 40V, Negative-QTOF	splash10-001u-0379100000-8da42364d09ce8e9c675	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30922878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67468030

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide (HMDB0252950)

MOL for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

3D MOL for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

3D SDF for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

3D-SDF for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

PDB for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

3D PDB for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

SMILES for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

INCHI for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

Structure for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

3D Structure for HMDB0252950 ((S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra