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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:35:55 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0252656

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile

Description

3-[(1-ethylpiperidin-4-yl)oxy]-5,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. 3-[(1-ethylpiperidin-4-yl)oxy]-5,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is a drug. Based on a literature review very few articles have been published on 3-[(1-ethylpiperidin-4-yl)oxy]-5,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-((1-ethyl-4-piperidinyl)oxy)-9h-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile 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

HMDB0252656
     RDKit          3D
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.3214    1.4333   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    0.1768    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.2823    0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    1.1568    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.8801    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.1684    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -0.9786    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -1.5845    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.8764   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -3.6384   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -4.2775    0.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -3.4468   -1.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -2.8214   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.5302   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3257   -0.9190   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112112362D          

 24 27  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0252656

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCC(CC1)OC1=C2C(NC3=C2C=CC=N3)=CN=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)

> <INCHI_KEY>
XEZLBMHDUXSICI-UHFFFAOYSA-N

> <FORMULA>
C18H19N5O

> <MOLECULAR_WEIGHT>
321.384

> <EXACT_MASS>
321.158960252

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7044287474776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1-ethylpiperidin-4-yl)oxy]-5,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
0.9559464274947438

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500909709252245

> <JCHEM_PKA_STRONGEST_BASIC>
9.167315238482878

> <JCHEM_POLAR_SURFACE_AREA>
77.83

> <JCHEM_REFRACTIVITY>
91.1235

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1-ethylpiperidin-4-yl)oxy]-5,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252656
     RDKit          3D
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.3214    1.4333   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    0.1768    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.2823    0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    1.1568    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.8801    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.1684    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -0.9786    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -1.5845    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.8764   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -3.6384   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -4.2775    0.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -3.4468   -1.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -2.8214   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.5302   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -0.6417   -1.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    0.4964   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    1.6533   -0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    2.6827    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    2.5734    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    1.4064    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 42  1  0
 24 43  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      -2.307 -12.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.783 -11.190   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.752 -10.046   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.228  -8.581   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.198  -7.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.308  -7.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.784  -9.222   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.246 -10.366   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.339  -6.612   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.863  -5.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.893  -4.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.433  -4.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.909  -2.539   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.663  -1.634   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.418  -2.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.089  -2.219   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.119  -3.363   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.643  -4.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.674  -5.972   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.704  -7.117   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       5.416  -2.219   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.446  -3.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.970  -4.828   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.464  -5.148   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                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   12                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0252656
HETATM    1  C1  UNL     1       5.321   1.433  -0.067  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.623   0.177   0.410  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.254   0.282   0.255  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.485   1.157   1.030  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.028   0.880   1.108  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.443  -0.168   0.261  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.561  -0.979   0.855  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.559  -1.585   0.107  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.430  -2.876  -0.367  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.270  -3.638  -0.008  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.660  -4.277   0.287  1.00  0.00           N  
HETATM   12  N3  UNL     1      -2.410  -3.447  -1.113  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.532  -2.821  -1.432  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.706  -1.530  -0.976  1.00  0.00           C  
HETATM   15  N4  UNL     1      -4.703  -0.642  -1.101  1.00  0.00           N  
HETATM   16  C11 UNL     1      -4.411   0.496  -0.455  1.00  0.00           C  
HETATM   17  N5  UNL     1      -5.056   1.653  -0.270  1.00  0.00           N  
HETATM   18  C12 UNL     1      -4.576   2.683   0.440  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.331   2.573   1.038  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.627   1.406   0.877  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.150   0.364   0.134  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.717  -0.905  -0.201  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.463  -1.086  -0.378  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.648  -0.267  -0.901  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.827   2.301   0.363  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.331   1.434  -1.182  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.394   1.377   0.260  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.908  -0.033   1.465  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.042  -0.678  -0.194  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.674   2.193   0.625  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.903   1.204   2.059  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.511   1.870   0.946  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.740   0.627   2.177  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.079   0.278  -0.643  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.334  -3.231  -2.022  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.584  -0.825  -1.633  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.155   3.606   0.553  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.995   3.429   1.604  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.690   1.329   1.367  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.902  -1.822   0.290  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.066  -1.572  -1.286  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.322   0.548  -1.559  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.326  -0.919  -1.433  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   24
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   23   34
CONECT    7    8
CONECT    8    9    9   22
CONECT    9   10   12
CONECT   10   11   11   11
CONECT   12   13   13
CONECT   13   14   35
CONECT   14   15   22   22
CONECT   15   16   36
CONECT   16   17   17   21
CONECT   17   18
CONECT   18   19   19   37
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   22
CONECT   23   24   40   41
CONECT   24   42   43
END

HMDB0252656
     RDKit          3D
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.3214    1.4333   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    0.1768    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.2823    0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    1.1568    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.8801    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.1684    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -0.9786    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -1.5845    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.8764   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -3.6384   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -4.2775    0.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -3.4468   -1.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -2.8214   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.5302   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -0.6417   -1.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    0.4964   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    1.6533   -0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    2.6827    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    2.5734    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    1.4064    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.3639    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -0.9050   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.0864   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -0.2666   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    2.3015    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    1.4337   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    1.3771    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -0.0332    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -0.6783   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    2.1927    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    1.2043    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    1.8698    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    0.6272    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    0.2783   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -3.2307   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.8251   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    3.6056    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    3.4295    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    1.3289    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -1.8224    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -1.5716   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.5483   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -0.9190   -1.4332 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24  3  1  0
 22  8  1  0
 22 14  2  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₉N₅O

Average Molecular Weight

321.384

Monoisotopic Molecular Weight

321.158960252

IUPAC Name

3-[(1-ethylpiperidin-4-yl)oxy]-5,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

Traditional Name

3-[(1-ethylpiperidin-4-yl)oxy]-5,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

CAS Registry Number

Not Available

SMILES

CCN1CCC(CC1)OC1=C2C(NC3=C2C=CC=N3)=CN=C1C#N

InChI Identifier

InChI=1S/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)

InChI Key

XEZLBMHDUXSICI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyridines

Sub Class

Not Available

Direct Parent

Pyrrolopyridines

Alternative Parents

Substituents

Pyrrolopyridine
Alkyl aryl ether
Piperidine
Pyridine
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Nitrile
Carbonitrile
Ether
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Cyanide
Organic oxygen compound
Organooxygen compound
Organonitrogen 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)

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	2.5	ALOGPS
logP	0.96	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.12 m³·mol⁻¹	ChemAxon
Polarizability	34.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.068	30932474
DeepCCS	[M-H]-	170.711	30932474
DeepCCS	[M-2H]-	204.036	30932474
DeepCCS	[M+Na]+	179.263	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile	CCN1CCC(CC1)OC1=C2C(NC3=C2C=CC=N3)=CN=C1C#N	3435.0	Standard polar	33892256
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile	CCN1CCC(CC1)OC1=C2C(NC3=C2C=CC=N3)=CN=C1C#N	2940.2	Standard non polar	33892256
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile	CCN1CCC(CC1)OC1=C2C(NC3=C2C=CC=N3)=CN=C1C#N	3395.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile,1TMS,isomer #1	CCN1CCC(OC2=C(C#N)N=CC3=C2C2=CC=CN=C2N3[Si](C)(C)C)CC1	3113.4	Semi standard non polar	33892256
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile,1TMS,isomer #1	CCN1CCC(OC2=C(C#N)N=CC3=C2C2=CC=CN=C2N3[Si](C)(C)C)CC1	2618.6	Standard non polar	33892256
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile,1TMS,isomer #1	CCN1CCC(OC2=C(C#N)N=CC3=C2C2=CC=CN=C2N3[Si](C)(C)C)CC1	4390.2	Standard polar	33892256
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile,1TBDMS,isomer #1	CCN1CCC(OC2=C(C#N)N=CC3=C2C2=CC=CN=C2N3[Si](C)(C)C(C)(C)C)CC1	3250.8	Semi standard non polar	33892256
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile,1TBDMS,isomer #1	CCN1CCC(OC2=C(C#N)N=CC3=C2C2=CC=CN=C2N3[Si](C)(C)C(C)(C)C)CC1	2787.0	Standard non polar	33892256
5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile,1TBDMS,isomer #1	CCN1CCC(OC2=C(C#N)N=CC3=C2C2=CC=CN=C2N3[Si](C)(C)C(C)(C)C)CC1	4443.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-077i-9872000000-3b77b7636e224706182e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile 10V, Positive-QTOF	splash10-00di-0009000000-f13a29331c12bd9090eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile 20V, Positive-QTOF	splash10-00di-0219000000-2339063fa2b5a9f3d99d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile 40V, Positive-QTOF	splash10-03dj-7960000000-a9a0a1f2c576c9fd6739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile 10V, Negative-QTOF	splash10-00di-0009000000-7679393c059f46cd650f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile 20V, Negative-QTOF	splash10-00e9-0469000000-30a9f82453287ce58a78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile 40V, Negative-QTOF	splash10-0a4i-0390000000-dcac6831a31af4289eed	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

DB14791

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62852828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58266779

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 5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile (HMDB0252656)

MOL for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

3D MOL for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

3D SDF for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

3D-SDF for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

PDB for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

3D PDB for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

SMILES for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

INCHI for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

Structure for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

3D Structure for HMDB0252656 (5-((1-Ethyl-4-piperidinyl)oxy)-9H-pyrrolo(2,3-b:5,4-c')dipyridine-6-carbonitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra