ISDA: 5RWK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WN4

IUPAC Name: N-(6-methylpyridin-2-yl)-L-prolinamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccn1)[C@@H]1CCCN1

InChI: InChI=1S/C10H13N3O/c14-10(8-4-3-7-11-8)13-9-5-1-2-6-12-9/h1-2,5-6,8,11H,3-4,7H2,(H,12,13,14)/t8-/m0/s1

InChI Key: RGIPDGUAQWJXED-QMMMGPOBSA-N

Physiochemical Descriptor:

Formula: C11 H15 N3 O

Molecular weight: 205.256

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(6-methylpyridin-2-yl)-L-prolinamide
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-(6-methylpyridin-2-yl)pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(CCCN1)C(=O)Nc2cccc(C)n2
InChI	InChI	1.03	InChI=1S/C11H15N3O/c1-8-4-2-6-10(13-8)14-11(15)9-5-3-7-12-9/h2,4,6,9,12H,3,5,7H2,1H3,(H,13,14,15)/t9-/m0/s1
InChIKey	InChI	1.03	QILVMVSMHKJUDZ-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(NC(=O)[C@@H]2CCCN2)n1
SMILES	CACTVS	3.385	Cc1cccc(NC(=O)[CH]2CCCN2)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(n1)NC(=O)[C@@H]2CCCN2
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(n1)NC(=O)C2CCCN2

Chemical Database Mapping