ISDA: 9H0H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IRJ

IUPAC Name: 1-[2-(4-cyano-3,5-dicyclopropyl-phenyl)ethanoylamino]cyclohexane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1cc(C2CC2)cc(C2CC2)c1)NC1CCCCC1

InChI: InChI=1S/C20H27NO/c22-20(21-19-4-2-1-3-5-19)12-14-10-17(15-6-7-15)13-18(11-14)16-8-9-16/h10-11,13,15-16,19H,1-9,12H2,(H,21,22)

InChI Key: JRCLYIIHHUTUIU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H26 N2 O3

Molecular weight: 366.453

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[2-(4-cyano-3,5-dicyclopropyl-phenyl)ethanoylamino]cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H26N2O3/c23-13-19-17(15-4-5-15)10-14(11-18(19)16-6-7-16)12-20(25)24-22(21(26)27)8-2-1-3-9-22/h10-11,15-16H,1-9,12H2,(H,24,25)(H,26,27)
InChIKey	InChI	1.06	BXNCXSHIFJDMRK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(C#N)c(c2)C4CC4
SMILES	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(C#N)c(c2)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(c(c1C2CC2)C#N)C3CC3)CC(=O)NC4(CCCCC4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c(c1C2CC2)C#N)C3CC3)CC(=O)NC4(CCCCC4)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	176491863