ISDA: 7GAK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KA3

IUPAC Name: N-(cyclopropylmethyl)-4-methoxypiperidine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCC1CC1)N1CCCCC1

InChI: InChI=1S/C10H18N2O/c13-10(11-8-9-4-5-9)12-6-2-1-3-7-12/h9H,1-8H2,(H,11,13)

InChI Key: IFEXJJFUESBNNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H20 N2 O2

Molecular weight: 212.289

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(cyclopropylmethyl)-4-methoxypiperidine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(cyclopropylmethyl)-4-methoxy-piperidine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC1CC1)N1CCC(OC)CC1
InChI	InChI	1.06	InChI=1S/C11H20N2O2/c1-15-10-4-6-13(7-5-10)11(14)12-8-9-2-3-9/h9-10H,2-8H2,1H3,(H,12,14)
InChIKey	InChI	1.06	WCMIDDIKVJWNCW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1CCN(CC1)C(=O)NCC2CC2
SMILES	CACTVS	3.385	COC1CCN(CC1)C(=O)NCC2CC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC1CCN(CC1)C(=O)NCC2CC2
SMILES	OpenEye OEToolkits	2.0.7	COC1CCN(CC1)C(=O)NCC2CC2

Chemical Database Mapping

Database	Reference ID
PubChem	53526184