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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:26:25 UTC

Update Date

2021-09-26 23:08:06 UTC

HMDB ID

HMDB0254245

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide

Description

N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. Based on a literature review very few articles have been published on N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyl-n-[(2s)-3-(1h-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide 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


  Mrv1652309112115262D          

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 41 42  1  0  0  0  0
M  END

HMDB0254245
     RDKit          3D
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acet...
 85 89  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112115262D          

 42 46  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0254245

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(=O)N(CC(CC1=CNC2=CC=CC=C12)NC(=O)CN1CCC(CC1)N1CCCCC1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N5O4/c1-24(39)38(33(41)29-11-5-7-13-31(29)42-2)22-26(20-25-21-34-30-12-6-4-10-28(25)30)35-32(40)23-36-18-14-27(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,26-27,34H,3,8-9,14-20,22-23H2,1-2H3,(H,35,40)

> <INCHI_KEY>
YPXNISANUTWSOL-UHFFFAOYSA-N

> <FORMULA>
C33H43N5O4

> <MOLECULAR_WEIGHT>
573.738

> <EXACT_MASS>
573.331504885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.21027438391643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[N-acetyl-1-(2-methoxyphenyl)formamido]-3-(1H-indol-3-yl)propan-2-yl}-2-{[1,4'-bipiperidine]-1'-yl}acetamide

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
2.8406961426666633

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.214721747590904

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.23208708895045

> <JCHEM_PKA_STRONGEST_BASIC>
10.042867342653276

> <JCHEM_POLAR_SURFACE_AREA>
97.98

> <JCHEM_REFRACTIVITY>
164.6021999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[N-acetyl-1-(2-methoxyphenyl)formamido]-3-(1H-indol-3-yl)propan-2-yl}-2-{[1,4'-bipiperidine]-1'-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254245
     RDKit          3D
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acet...
 85 89  0  0  0  0  0  0  0  0999 V2000
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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       7.727  -4.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.442  -5.963   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.095  -7.468   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      10.428  -5.158   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.428  -3.618   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.095  -2.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.095  -1.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.761  -0.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.354  -1.165   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.324  -0.020   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.094   1.313   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.618   2.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.648   3.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.155   3.602   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.630   2.138   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.600   0.993   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.761  -3.618   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.761  -5.158   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.095  -5.928   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.427  -5.928   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.094  -5.158   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.760  -5.928   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.426  -5.158   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.426  -3.618   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.760  -2.848   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.094  -3.618   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.093  -2.848   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.241  -3.618   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.575  -2.848   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.575  -1.308   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.241  -0.538   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.093  -1.308   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.762  -5.928   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.762  -7.468   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.096  -5.158   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.429  -5.928   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.763  -5.158   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.763  -3.618   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.429  -2.848   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.096  -3.618   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.762  -2.848   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.762  -1.308   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11    8                                                  
CONECT   17    6   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0254245
HETATM    1  C1  UNL     1      -3.980   5.442  -0.024  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.311   4.108  -0.385  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.964   3.293   0.509  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.309   3.765   1.776  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.964   2.943   2.668  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.264   1.668   2.286  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.923   1.183   1.014  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.275   1.997   0.132  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.939   1.576  -1.217  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.894   1.637  -2.083  1.00  0.00           O  
HETATM   11  N1  UNL     1      -3.671   1.126  -1.649  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.525   0.993  -0.770  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.272  -0.376  -0.221  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.365  -0.949   0.604  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.078  -2.303   1.111  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.694  -2.599   2.399  1.00  0.00           C  
HETATM   17  N2  UNL     1      -2.521  -3.921   2.510  1.00  0.00           N  
HETATM   18  C14 UNL     1      -2.788  -4.483   1.308  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.759  -5.792   0.904  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.080  -6.121  -0.392  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.438  -5.161  -1.321  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.456  -3.853  -0.876  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.137  -3.497   0.422  1.00  0.00           C  
HETATM   24  N3  UNL     1      -1.012  -0.304   0.512  1.00  0.00           N  
HETATM   25  C20 UNL     1       0.223  -0.801   0.012  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.230  -1.329  -1.130  1.00  0.00           O  
HETATM   27  C21 UNL     1       1.481  -0.723   0.769  1.00  0.00           C  
HETATM   28  N4  UNL     1       2.554  -1.273   0.016  1.00  0.00           N  
HETATM   29  C22 UNL     1       2.965  -0.531  -1.131  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.873   0.571  -0.650  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.918   0.152   0.317  1.00  0.00           C  
HETATM   32  N5  UNL     1       6.204   0.581  -0.201  1.00  0.00           N  
HETATM   33  C25 UNL     1       7.315  -0.207   0.225  1.00  0.00           C  
HETATM   34  C26 UNL     1       8.618   0.560   0.265  1.00  0.00           C  
HETATM   35  C27 UNL     1       8.685   1.698  -0.697  1.00  0.00           C  
HETATM   36  C28 UNL     1       7.442   2.539  -0.761  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.439   1.966   0.216  1.00  0.00           C  
HETATM   38  C30 UNL     1       4.927  -1.299   0.672  1.00  0.00           C  
HETATM   39  C31 UNL     1       3.576  -1.940   0.731  1.00  0.00           C  
HETATM   40  C32 UNL     1      -3.515   0.784  -3.042  1.00  0.00           C  
HETATM   41  C33 UNL     1      -4.604   0.880  -4.010  1.00  0.00           C  
HETATM   42  O4  UNL     1      -2.361   0.378  -3.437  1.00  0.00           O  
HETATM   43  H1  UNL     1      -3.625   5.974  -0.934  1.00  0.00           H  
HETATM   44  H2  UNL     1      -4.906   5.934   0.325  1.00  0.00           H  
HETATM   45  H3  UNL     1      -3.217   5.383   0.769  1.00  0.00           H  
HETATM   46  H4  UNL     1      -5.075   4.773   2.087  1.00  0.00           H  
HETATM   47  H5  UNL     1      -6.213   3.344   3.638  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.770   1.004   2.953  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.187   0.171   0.760  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.607   1.382  -1.251  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.743   1.687   0.094  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.028  -1.048  -1.103  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.596  -0.281   1.485  1.00  0.00           H  
HETATM   54  H12 UNL     1      -4.278  -0.992  -0.016  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.538  -1.918   3.240  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.228  -4.448   3.369  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.480  -6.591   1.606  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.067  -7.159  -0.751  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.694  -5.407  -2.351  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.730  -3.061  -1.564  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.015   0.133   1.453  1.00  0.00           H  
HETATM   62  H20 UNL     1       1.716   0.311   1.104  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.362  -1.341   1.698  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.100  -0.061  -1.618  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.548  -1.199  -1.796  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.191   1.367  -0.233  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.307   1.061  -1.567  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.756   0.765   1.257  1.00  0.00           H  
HETATM   69  H27 UNL     1       7.162  -0.594   1.256  1.00  0.00           H  
HETATM   70  H28 UNL     1       7.419  -1.053  -0.500  1.00  0.00           H  
HETATM   71  H29 UNL     1       9.428  -0.166  -0.036  1.00  0.00           H  
HETATM   72  H30 UNL     1       8.880   0.855   1.309  1.00  0.00           H  
HETATM   73  H31 UNL     1       9.029   1.374  -1.713  1.00  0.00           H  
HETATM   74  H32 UNL     1       9.499   2.385  -0.317  1.00  0.00           H  
HETATM   75  H33 UNL     1       6.982   2.428  -1.783  1.00  0.00           H  
HETATM   76  H34 UNL     1       7.635   3.616  -0.571  1.00  0.00           H  
HETATM   77  H35 UNL     1       5.506   2.552   0.262  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.935   1.999   1.226  1.00  0.00           H  
HETATM   79  H37 UNL     1       5.613  -1.836  -0.012  1.00  0.00           H  
HETATM   80  H38 UNL     1       5.360  -1.398   1.690  1.00  0.00           H  
HETATM   81  H39 UNL     1       3.680  -2.970   0.334  1.00  0.00           H  
HETATM   82  H40 UNL     1       3.218  -2.076   1.795  1.00  0.00           H  
HETATM   83  H41 UNL     1      -5.034   1.896  -4.148  1.00  0.00           H  
HETATM   84  H42 UNL     1      -4.212   0.635  -5.058  1.00  0.00           H  
HETATM   85  H43 UNL     1      -5.436   0.194  -3.771  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   48
CONECT    7    8    8   49
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   40
CONECT   12   13   50   51
CONECT   13   14   24   52
CONECT   14   15   53   54
CONECT   15   16   16   23
CONECT   16   17   55
CONECT   17   18   56
CONECT   18   19   19   23
CONECT   19   20   57
CONECT   20   21   21   58
CONECT   21   22   59
CONECT   22   23   23   60
CONECT   24   25   61
CONECT   25   26   26   27
CONECT   27   28   62   63
CONECT   28   29   39
CONECT   29   30   64   65
CONECT   30   31   66   67
CONECT   31   32   38   68
CONECT   32   33   37
CONECT   33   34   69   70
CONECT   34   35   71   72
CONECT   35   36   73   74
CONECT   36   37   75   76
CONECT   37   77   78
CONECT   38   39   79   80
CONECT   39   81   82
CONECT   40   41   42   42
CONECT   41   83   84   85
END

HMDB0254245
     RDKit          3D
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acet...
 85 89  0  0  0  0  0  0  0  0999 V2000
   -3.9799    5.4417   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    4.1082   -0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    3.2929    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092    3.7646    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636    2.9433    2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643    1.6682    2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9229    1.1829    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    1.9965    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388    1.5764   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936    1.6371   -2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    1.1255   -1.6493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    0.9933   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -0.3760   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -0.9487    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -2.3031    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -2.5994    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -3.9210    2.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880   -4.4828    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -5.7923    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -6.1211   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -5.1614   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -3.8528   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -3.4968    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.3044    0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -0.8015    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -1.3292   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.7228    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.2734    0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -0.5314   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    0.5710   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    0.1520    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2037    0.5806   -0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3150   -0.2069    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    0.5603    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853    1.6982   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    2.5389   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    1.9664    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -1.2985    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -1.9396    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.7838   -3.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    0.8804   -4.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.3780   -3.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247    5.9742   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    5.9335    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    5.3832    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    4.7726    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2130    3.3440    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7701    1.0044    2.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874    0.1708    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    1.3822   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    1.6867    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -1.0480   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -0.2810    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -0.9919   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -1.9183    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -4.4477    3.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -6.5913    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -7.1592   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -5.4072   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -3.0611   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.1329    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.3113    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -1.3407    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -0.0608   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -1.1990   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    1.3672   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.0611   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    0.7646    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -0.5940    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -1.0528   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4284   -0.1661   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8801    0.8548    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290    1.3737   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.3847   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822    2.4281   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    3.6155   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    2.5516    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347    1.9992    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -1.8360   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -1.3977    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -2.9702    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -2.0756    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    1.8958   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    0.6351   -5.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363    0.1942   -3.7708 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
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 28 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 31 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  2  0
  8  3  1  0
 23 15  1  0
 39 28  1  0
 23 18  1  0
 37 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
 12 50  1  0
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 34 71  1  0
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 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₃N₅O₄

Average Molecular Weight

573.738

Monoisotopic Molecular Weight

573.331504885

IUPAC Name

N-{1-[N-acetyl-1-(2-methoxyphenyl)formamido]-3-(1H-indol-3-yl)propan-2-yl}-2-{[1,4'-bipiperidine]-1'-yl}acetamide

Traditional Name

N-{1-[N-acetyl-1-(2-methoxyphenyl)formamido]-3-(1H-indol-3-yl)propan-2-yl}-2-{[1,4'-bipiperidine]-1'-yl}acetamide

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(=O)N(CC(CC1=CNC2=CC=CC=C12)NC(=O)CN1CCC(CC1)N1CCCCC1)C(C)=O

InChI Identifier

InChI=1S/C33H43N5O4/c1-24(39)38(33(41)29-11-5-7-13-31(29)42-2)22-26(20-25-21-34-30-12-6-4-10-28(25)30)35-32(40)23-36-18-14-27(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,26-27,34H,3,8-9,14-20,22-23H2,1-2H3,(H,35,40)

InChI Key

YPXNISANUTWSOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Triptan
Alpha-amino acid amide
3-alkylindole
Alpha-amino acid or derivatives
Indole
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
4-aminopiperidine
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Piperidine
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Heteroaromatic compound
Acetamide
Pyrrole
Dicarboximide
Carboxylic acid imide
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.07	ALOGPS
logP	2.84	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.23	ChemAxon
pKa (Strongest Basic)	10.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	164.6 m³·mol⁻¹	ChemAxon
Polarizability	62.21 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]-	259.492	30932474
DeepCCS	[M+Na]+	234.916	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8314 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1059.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	131.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	293.0 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	353.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	865.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	790.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	355.2 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	994.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	320.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	632.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	593.5 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	57.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide	COC1=CC=CC=C1C(=O)N(CC(CC1=CNC2=CC=CC=C12)NC(=O)CN1CCC(CC1)N1CCCCC1)C(C)=O	4932.7	Standard polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide	COC1=CC=CC=C1C(=O)N(CC(CC1=CNC2=CC=CC=C12)NC(=O)CN1CCC(CC1)N1CCCCC1)C(C)=O	4285.7	Standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide	COC1=CC=CC=C1C(=O)N(CC(CC1=CNC2=CC=CC=C12)NC(=O)CN1CCC(CC1)N1CCCCC1)C(C)=O	4993.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O	4828.9	Semi standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O	4365.4	Standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O	6279.6	Standard polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TMS,isomer #2	COC1=CC=CC=C1C(=O)N(CC(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C)C(C)=O	4657.0	Semi standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TMS,isomer #2	COC1=CC=CC=C1C(=O)N(CC(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C)C(C)=O	4432.3	Standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TMS,isomer #2	COC1=CC=CC=C1C(=O)N(CC(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C)C(C)=O	6297.5	Standard polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,2TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C)C(C)=O	4682.8	Semi standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,2TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C)C(C)=O	4333.4	Standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,2TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C)C(C)=O	6015.9	Standard polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O	4983.3	Semi standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O	4521.9	Standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O	6298.3	Standard polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TBDMS,isomer #2	COC1=CC=CC=C1C(=O)N(CC(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C(C)(C)C)C(C)=O	4889.9	Semi standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TBDMS,isomer #2	COC1=CC=CC=C1C(=O)N(CC(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C(C)(C)C)C(C)=O	4600.6	Standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,1TBDMS,isomer #2	COC1=CC=CC=C1C(=O)N(CC(CC1=C[NH]C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C(C)(C)C)C(C)=O	6293.1	Standard polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,2TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C(C)(C)C)C(C)=O	5079.9	Semi standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,2TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C(C)(C)C)C(C)=O	4610.6	Standard non polar	33892256
N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide,2TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CN1CCC(N2CCCCC2)CC1)[Si](C)(C)C(C)(C)C)C(C)=O	5969.9	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 - N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide 10V, Positive-QTOF	splash10-00di-0100090000-106e0f07332754bb61c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide 20V, Positive-QTOF	splash10-000i-1903020000-73e9d701da373cbcfb60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide 40V, Positive-QTOF	splash10-0a4r-1910000000-51c680b472d7a91c1327	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide 10V, Negative-QTOF	splash10-00di-1301290000-8220768a60765d33f410	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide 20V, Negative-QTOF	splash10-0udi-1797280000-fb0b0e6d6a80d9e44254	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide 40V, Negative-QTOF	splash10-0hh9-2921210000-c760698321be07d3e3c6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963492

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-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide (HMDB0254245)

MOL for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D MOL for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D SDF for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D-SDF for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

PDB for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D PDB for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

SMILES for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

INCHI for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

Structure for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

3D Structure for HMDB0254245 (N-Acetyl-N-[(2S)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-2-methoxybenzamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra