ISDA: 6IIN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A8O

IUPAC Name: 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CN1CCCCC1)c1ccn(-c2ccccc2)c1

InChI: InChI=1S/C17H20N2O/c20-17(14-18-10-5-2-6-11-18)15-9-12-19(13-15)16-7-3-1-4-8-16/h1,3-4,7-9,12-13H,2,5-6,10-11,14H2

InChI Key: XMTBGZVLSWRSNS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H23 N3 O2

Molecular weight: 337.416

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
OpenEye OEToolkits	2.0.6	4-[2,5-dimethyl-3-[2-(4-oxidanylpiperidin-1-yl)ethanoyl]pyrrol-1-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
InChI	InChI	1.03	InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
InChIKey	InChI	1.03	WFOUOZGIXDMUJU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3
SMILES	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O

Chemical Database Mapping

Database	Reference ID
PubChem	135393505