ISDA: 7HZQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQ4

IUPAC Name: (3S)-1-[(2-methoxyphenyl)acetyl]piperidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)N1CCCCC1

InChI: InChI=1S/C13H17NO/c15-13(14-9-5-2-6-10-14)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2

InChI Key: FKDXAVZBHJWLEM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H20 N2 O3

Molecular weight: 276.331

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S)-1-[(2-methoxyphenyl)acetyl]piperidine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	(3~{S})-1-[2-(2-methoxyphenyl)ethanoyl]piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Cc1ccccc1OC)N1CCCC(C1)C(N)=O
InChI	InChI	1.06	InChI=1S/C15H20N2O3/c1-20-13-7-3-2-5-11(13)9-14(18)17-8-4-6-12(10-17)15(16)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,16,19)/t12-/m0/s1
InChIKey	InChI	1.06	OPWHNDXSBIGKDG-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O
SMILES	CACTVS	3.385	COc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccccc1CC(=O)N2CCCC(C2)C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	94164846