ISDA: 7HL6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AJS

IUPAC Name: 1-(pyridin-2-yl)piperidin-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCN(c2ccccn2)CC1

InChI: InChI=1S/C10H12N2O/c13-9-4-7-12(8-5-9)10-3-1-2-6-11-10/h1-3,6H,4-5,7-8H2

InChI Key: CSNJUQMJDHNKHI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H12 N2 O

Molecular weight: 176.215

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-(pyridin-2-yl)piperidin-4-one
OpenEye OEToolkits	2.0.7	1-pyridin-2-ylpiperidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1CCN(CC1)c1ncccc1
InChI	InChI	1.06	InChI=1S/C10H12N2O/c13-9-4-7-12(8-5-9)10-3-1-2-6-11-10/h1-3,6H,4-5,7-8H2
InChIKey	InChI	1.06	CSNJUQMJDHNKHI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CCN(CC1)c2ccccn2
SMILES	CACTVS	3.385	O=C1CCN(CC1)c2ccccn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccnc(c1)N2CCC(=O)CC2
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)N2CCC(=O)CC2

Chemical Database Mapping

Database	Reference ID
PubChem	18348391
SureChEMBL	611154