ISDA: 5SMN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: O4F

IUPAC Name: N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CC1)C1CCN(c2ccncc2)CC1

InChI: InChI=1S/C14H19N3O/c18-14(16-12-1-2-12)11-5-9-17(10-6-11)13-3-7-15-8-4-13/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,16,18)

InChI Key: WCFRPIGFYLBIDH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H20 N4 O

Molecular weight: 284.356

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC1(CC1)NC(=O)C1CCN(CC1)c1ccncc1C
InChI	InChI	1.03	InChI=1S/C16H20N4O/c1-12-10-18-7-2-14(12)20-8-3-13(4-9-20)15(21)19-16(11-17)5-6-16/h2,7,10,13H,3-6,8-9H2,1H3,(H,19,21)
InChIKey	InChI	1.03	VADYKWPOUVEKIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N
SMILES	CACTVS	3.385	Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	145886223