ISDA: 9U64

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EN4

IUPAC Name: 3-(2,4-dimethoxyphenyl)-6-[(5-methylimidazol-1-yl)methyl]-1H-pyridin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(Cn2ccnc2)ccc1-c1ccccc1

InChI: InChI=1S/C15H13N3O/c19-15-14(12-4-2-1-3-5-12)7-6-13(17-15)10-18-9-8-16-11-18/h1-9,11H,10H2,(H,17,19)

InChI Key: WGCLXIMICJZKKZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 N3 O3

Molecular weight: 325.362

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(2,4-dimethoxyphenyl)-6-[(5-methylimidazol-1-yl)methyl]-1~{H}-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H19N3O3/c1-12-9-19-11-21(12)10-13-4-6-16(18(22)20-13)15-7-5-14(23-2)8-17(15)24-3/h4-9,11H,10H2,1-3H3,(H,20,22)
InChIKey	InChI	1.06	ZECHXPHSMKLWSM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(c(OC)c1)C2=CC=C(Cn3cncc3C)NC2=O
SMILES	CACTVS	3.385	COc1ccc(c(OC)c1)C2=CC=C(Cn3cncc3C)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cncn1CC2=CC=C(C(=O)N2)c3ccc(cc3OC)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cncn1CC2=CC=C(C(=O)N2)c3ccc(cc3OC)OC