General Information of the Compound
Compound ID
CP0465170
Compound Name
2-(4-methoxyphenyl)-3-methyl-5-(piperidin-1-yl)-1-o-tolyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
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Structure
Formula
C27H31N3O2
Molecular Weight
429.564
Canonical SMILES
COc1ccc(cc1)-c1c(C)c2c(CCN(N3CCCCC3)C2=O)n1-c1ccccc1C
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InChI
InChI=1S/C27H31N3O2/c1-19-9-5-6-10-23(19)30-24-15-18-29(28-16-7-4-8-17-28)27(31)25(24)20(2)26(30)21-11-13-22(32-3)14-12-21/h5-6,9-14H,4,7-8,15-18H2,1-3H3
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InChIKey
NAYVXNREEBMZNJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.16894
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
37.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 22038471
ChEMBL ID
CHEMBL390000
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 74 nM
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