ISDA: 9MAC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AYY

IUPAC Name: [6-(pyrrolidin-1-yl)pyridin-2-yl]methanol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCCC2)nc1

InChI: InChI=1S/C9H12N2/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-2,5-6H,3-4,7-8H2

InChI Key: AZYTZQYCOBXDGY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H14 N2 O

Molecular weight: 178.231

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[6-(pyrrolidin-1-yl)pyridin-2-yl]methanol
OpenEye OEToolkits	2.0.7	(6-pyrrolidin-1-ylpyridin-2-yl)methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCc1cccc(n1)N1CCCC1
InChI	InChI	1.06	InChI=1S/C10H14N2O/c13-8-9-4-3-5-10(11-9)12-6-1-2-7-12/h3-5,13H,1-2,6-8H2
InChIKey	InChI	1.06	INCLVFBQYYTJLC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1cccc(n1)N2CCCC2
SMILES	CACTVS	3.385	OCc1cccc(n1)N2CCCC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(nc(c1)N2CCCC2)CO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(nc(c1)N2CCCC2)CO

Chemical Database Mapping