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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:35:04 UTC

Update Date

2021-09-26 23:07:09 UTC

HMDB ID

HMDB0253735

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide

Description

N-(1-{4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl)pyridine-2-carboximidic acid belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on N-(1-{4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl)pyridine-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1h-indol-3-yl)ethyl]pyridine-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-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


  Mrv1652309112114352D          

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M  END

HMDB0253735
     RDKit          3D
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2...
 78 83  0  0  0  0  0  0  0  0999 V2000
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 44 78  1  0
M  END


  Mrv1652309112114352D          

 44 49  0  0  0  0            999 V2000
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 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253735

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N6O3/c1-43-27-17-16-25(32(21-27)44-2)23-41-33(18-15-24-10-4-3-5-11-24)39-40-34(41)31(38-35(42)30-14-8-9-19-36-30)20-26-22-37-29-13-7-6-12-28(26)29/h3-14,16-17,19,21-22,31,37H,15,18,20,23H2,1-2H3,(H,38,42)

> <INCHI_KEY>
UMGBPWZCCHVQAY-UHFFFAOYSA-N

> <FORMULA>
C35H34N6O3

> <MOLECULAR_WEIGHT>
586.696

> <EXACT_MASS>
586.269238979

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0415742477022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl)pyridine-2-carboxamide

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.293090430666666

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.15422170540892

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100611687572236

> <JCHEM_PKA_STRONGEST_BASIC>
2.411622926347819

> <JCHEM_POLAR_SURFACE_AREA>
106.94999999999999

> <JCHEM_REFRACTIVITY>
171.01349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl)pyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253735
     RDKit          3D
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2...
 78 83  0  0  0  0  0  0  0  0999 V2000
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 44 78  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       4.423 -13.712   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.193 -12.379   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.423 -11.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.193  -9.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.423  -8.378   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.883  -8.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.113  -9.711   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.883 -11.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.113  -7.044   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.573  -7.044   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.333  -8.290   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.797  -7.814   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -1.797  -6.274   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.887  -3.189   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.393  -3.509   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.869  -4.974   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.424  -2.365   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.930  -2.685   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.961  -1.541   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.485  -0.076   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.978   0.244   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.948  -0.900   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.143  -9.755   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.887 -10.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.411 -12.364   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.095 -12.684   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.571 -14.148   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.541 -15.293   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.966 -14.973   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.442 -13.508   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.193  -7.044   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.423  -5.710   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   17                                                  
CONECT   26   15   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   11   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43    5   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0253735
HETATM    1  C1  UNL     1      -4.804   2.697   4.186  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.416   2.457   3.979  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.863   2.249   2.747  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.494   2.028   2.668  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.893   1.813   1.468  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.609   1.803   0.261  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.913   1.527  -0.994  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.656   0.185  -1.431  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.519  -0.667  -1.999  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.959  -0.564  -2.277  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.760  -1.127  -1.153  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.513  -2.561  -0.951  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.518  -3.027  -0.147  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.326  -4.406   0.020  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.172  -5.280  -0.652  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.174  -4.828  -1.461  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.329  -3.467  -1.598  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.783  -1.764  -2.359  1.00  0.00           N  
HETATM   19  N3  UNL     1       0.443  -1.599  -2.039  1.00  0.00           N  
HETATM   20  C16 UNL     1       0.591  -0.366  -1.441  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.911   0.115  -1.027  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.370   1.079  -2.148  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.676   1.668  -1.894  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.949   2.958  -1.484  1.00  0.00           C  
HETATM   25  N4  UNL     1       5.298   3.136  -1.344  1.00  0.00           N  
HETATM   26  C21 UNL     1       5.852   1.961  -1.667  1.00  0.00           C  
HETATM   27  C22 UNL     1       7.187   1.612  -1.680  1.00  0.00           C  
HETATM   28  C23 UNL     1       7.571   0.316  -2.042  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.627  -0.627  -2.391  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.314  -0.241  -2.365  1.00  0.00           C  
HETATM   31  C26 UNL     1       4.895   1.046  -2.006  1.00  0.00           C  
HETATM   32  N5  UNL     1       2.256   0.340   0.240  1.00  0.00           N  
HETATM   33  C27 UNL     1       2.608   0.571   1.526  1.00  0.00           C  
HETATM   34  O2  UNL     1       3.081   1.574   2.108  1.00  0.00           O  
HETATM   35  C28 UNL     1       2.395  -0.605   2.491  1.00  0.00           C  
HETATM   36  C29 UNL     1       2.308  -1.861   1.943  1.00  0.00           C  
HETATM   37  C30 UNL     1       2.063  -2.936   2.792  1.00  0.00           C  
HETATM   38  C31 UNL     1       1.925  -2.681   4.117  1.00  0.00           C  
HETATM   39  C32 UNL     1       2.019  -1.399   4.652  1.00  0.00           C  
HETATM   40  N6  UNL     1       2.256  -0.397   3.788  1.00  0.00           N  
HETATM   41  C33 UNL     1      -2.963   2.025   0.340  1.00  0.00           C  
HETATM   42  O3  UNL     1      -3.729   2.048  -0.783  1.00  0.00           O  
HETATM   43  C34 UNL     1      -5.118   2.271  -0.759  1.00  0.00           C  
HETATM   44  C35 UNL     1      -3.588   2.246   1.586  1.00  0.00           C  
HETATM   45  H1  UNL     1      -5.187   3.541   3.625  1.00  0.00           H  
HETATM   46  H2  UNL     1      -4.932   2.861   5.268  1.00  0.00           H  
HETATM   47  H3  UNL     1      -5.322   1.719   3.987  1.00  0.00           H  
HETATM   48  H4  UNL     1      -0.918   2.024   3.588  1.00  0.00           H  
HETATM   49  H5  UNL     1       0.162   1.664   1.418  1.00  0.00           H  
HETATM   50  H6  UNL     1      -1.373   2.119  -1.841  1.00  0.00           H  
HETATM   51  H7  UNL     1       0.088   2.072  -0.873  1.00  0.00           H  
HETATM   52  H8  UNL     1      -3.214  -1.242  -3.180  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.295   0.416  -2.666  1.00  0.00           H  
HETATM   54  H10 UNL     1      -3.554  -0.639  -0.156  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.842  -0.921  -1.363  1.00  0.00           H  
HETATM   56  H12 UNL     1      -1.840  -2.381   0.387  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.553  -4.765   0.642  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.988  -6.343  -0.493  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.812  -5.551  -1.965  1.00  0.00           H  
HETATM   60  H16 UNL     1      -5.117  -3.079  -2.237  1.00  0.00           H  
HETATM   61  H17 UNL     1       2.684  -0.789  -1.326  1.00  0.00           H  
HETATM   62  H18 UNL     1       2.420   0.449  -3.090  1.00  0.00           H  
HETATM   63  H19 UNL     1       1.634   1.843  -2.373  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.265   3.766  -1.278  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.786   4.000  -1.048  1.00  0.00           H  
HETATM   66  H22 UNL     1       7.974   2.293  -1.422  1.00  0.00           H  
HETATM   67  H23 UNL     1       8.593   0.003  -2.056  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.872  -1.634  -2.674  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.580  -0.994  -2.653  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.532   1.645  -0.034  1.00  0.00           H  
HETATM   71  H27 UNL     1       2.428  -2.046   0.879  1.00  0.00           H  
HETATM   72  H28 UNL     1       1.994  -3.936   2.354  1.00  0.00           H  
HETATM   73  H29 UNL     1       1.731  -3.527   4.777  1.00  0.00           H  
HETATM   74  H30 UNL     1       1.909  -1.212   5.703  1.00  0.00           H  
HETATM   75  H31 UNL     1      -5.375   3.322  -0.504  1.00  0.00           H  
HETATM   76  H32 UNL     1      -5.596   1.580  -0.037  1.00  0.00           H  
HETATM   77  H33 UNL     1      -5.575   2.002  -1.757  1.00  0.00           H  
HETATM   78  H34 UNL     1      -4.659   2.416   1.573  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   48
CONECT    5    6    6   49
CONECT    6    7   41
CONECT    7    8   50   51
CONECT    8    9   20
CONECT    9   10   18   18
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   13   17
CONECT   13   14   56
CONECT   14   15   15   57
CONECT   15   16   58
CONECT   16   17   17   59
CONECT   17   60
CONECT   18   19
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   32   61
CONECT   22   23   62   63
CONECT   23   24   24   31
CONECT   24   25   64
CONECT   25   26   65
CONECT   26   27   27   31
CONECT   27   28   66
CONECT   28   29   29   67
CONECT   29   30   68
CONECT   30   31   31   69
CONECT   32   33   70
CONECT   33   34   34   35
CONECT   35   36   36   40
CONECT   36   37   71
CONECT   37   38   38   72
CONECT   38   39   73
CONECT   39   40   40   74
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   75   76   77
CONECT   44   78
END

HMDB0253735
     RDKit          3D
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2...
 78 83  0  0  0  0  0  0  0  0999 V2000
   -4.8037    2.6966    4.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    2.4574    3.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    2.2487    2.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    2.0280    2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    1.8132    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    1.8032    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    1.5268   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555    0.1852   -1.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -0.6671   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.5642   -2.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -1.1273   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -2.5606   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -3.0267   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -4.4058    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -5.2795   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -4.8282   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286   -3.4668   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -1.7636   -2.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -1.5986   -2.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -0.3660   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.1148   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.0788   -2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.6683   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.9582   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982    3.1360   -1.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    1.9613   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    1.6117   -1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    0.3162   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273   -0.6270   -2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -0.2405   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954    1.0463   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    0.3404    0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.5710    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    1.5740    2.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -0.6053    2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.8608    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -2.9357    2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -2.6808    4.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -1.3989    4.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -0.3968    3.7881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    2.0251    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    2.0485   -0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    2.2707   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    2.2457    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    3.5411    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    2.8606    5.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.7193    3.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    2.0239    3.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.6636    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    2.1188   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    2.0719   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.2421   -3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    0.4159   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -0.6386   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -0.9208   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -2.3810    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -4.7655    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -6.3434   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121   -5.5507   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172   -3.0795   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -0.7887   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    0.4492   -3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    1.8434   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    3.7662   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    4.0001   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739    2.2931   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934    0.0027   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   -1.6340   -2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.9944   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.6454   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -2.0462    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.9357    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -3.5274    4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.2123    5.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    3.3219   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    1.5798   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755    2.0015   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592    2.4160    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
  6 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44  3  1  0
 20  8  1  0
 31 23  1  0
 40 35  1  0
 17 12  1  0
 31 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 44 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-{4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl)pyridine-2-carboximidate	Generator

Chemical Formula

C₃₅H₃₄N₆O₃

Average Molecular Weight

586.696

Monoisotopic Molecular Weight

586.269238979

IUPAC Name

N-(1-{4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl)pyridine-2-carboxamide

Traditional Name

N-(1-{4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl)pyridine-2-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C=C1

InChI Identifier

InChI=1S/C35H34N6O3/c1-43-27-17-16-25(32(21-27)44-2)23-41-33(18-15-24-10-4-3-5-11-24)39-40-34(41)31(38-35(42)30-14-8-9-19-36-30)20-26-22-37-29-13-7-6-12-28(26)29/h3-14,16-17,19,21-22,31,37H,15,18,20,23H2,1-2H3,(H,38,42)

InChI Key

UMGBPWZCCHVQAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
3-alkylindole
Indole
Indole or derivatives
Pyridinecarboxamide
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Pyridine
Substituted pyrrole
Azole
Heteroaromatic compound
Pyrrole
1,2,4-triazole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
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)

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	5.11	ALOGPS
logP	5.29	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	2.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.95 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.01 m³·mol⁻¹	ChemAxon
Polarizability	64.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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]-	263.902	30932474
DeepCCS	[M+Na]+	238.745	30932474
AllCCS	[M+H]+	243.4	32859911
AllCCS	[M+H-H2O]+	242.1	32859911
AllCCS	[M+NH4]+	244.6	32859911
AllCCS	[M+Na]+	245.0	32859911
AllCCS	[M-H]-	228.3	32859911
AllCCS	[M+Na-2H]-	229.4	32859911
AllCCS	[M+HCOO]-	230.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide	COC1=CC(OC)=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C=C1	6409.6	Standard polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide	COC1=CC(OC)=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C=C1	4203.1	Standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide	COC1=CC(OC)=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C=C1	5347.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C(OC)=C1	5139.6	Semi standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C(OC)=C1	4496.8	Standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C(OC)=C1	6841.3	Standard polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	5043.0	Semi standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	4533.0	Standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	6741.0	Standard polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,2TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	5007.4	Semi standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,2TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	4350.0	Standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,2TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	6322.3	Standard polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C(OC)=C1	5273.2	Semi standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C(OC)=C1	4597.5	Standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)C2=CC=CC=N2)C(OC)=C1	6803.0	Standard polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	5269.8	Semi standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	4671.7	Standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,1TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	6669.3	Standard polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,2TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	5356.2	Semi standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,2TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	4583.4	Standard non polar	33892256
N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide,2TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N(C(=O)C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	6284.9	Standard polar	33892256

Spectra

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

21378475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394052

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 N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide (HMDB0253735)

MOL for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

3D MOL for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

3D SDF for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

3D-SDF for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

PDB for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

3D PDB for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

SMILES for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

INCHI for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

Structure for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

3D Structure for HMDB0253735 (N-[1-[4-[(2,4-Dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized