ISDA: 36JG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DLM

IUPAC Name: (3P,4S)-3-(2H-1,3-benzodioxol-5-yl)-2-(pyridin-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nc3n(c2-c2ccc4c(c2)OCO4)CCCC3)nc1

InChI: InChI=1S/C19H17N3O2/c1-3-9-20-14(5-1)18-19(22-10-4-2-6-17(22)21-18)13-7-8-15-16(11-13)24-12-23-15/h1,3,5,7-9,11H,2,4,6,10,12H2

InChI Key: GNLWJVYDRITNMY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H17 N3 O2

Molecular weight: 319.357

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3P,4S)-3-(2H-1,3-benzodioxol-5-yl)-2-(pyridin-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
OpenEye OEToolkits	3.1.0.0	3-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	c1cc(cc2OCOc12)c1c(nc2CCCCn21)c1ccccn1
InChI	InChI	1.06	InChI=1S/C19H17N3O2/c1-3-9-20-14(5-1)18-19(22-10-4-2-6-17(22)21-18)13-7-8-15-16(11-13)24-12-23-15/h1,3,5,7-9,11H,2,4,6,10,12H2
InChIKey	InChI	1.06	GNLWJVYDRITNMY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCc2nc(c3ccccn3)c(n2C1)c4ccc5OCOc5c4
SMILES	CACTVS	3.385	C1CCc2nc(c3ccccn3)c(n2C1)c4ccc5OCOc5c4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)c2c(n3c(n2)CCCC3)c4ccc5c(c4)OCO5
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)c2c(n3c(n2)CCCC3)c4ccc5c(c4)OCO5