ISDA: 13MU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AY2

IUPAC Name: 2-methoxy-7,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NCc2ncccc21

InChI: InChI=1S/C7H6N2O/c10-7-5-2-1-3-8-6(5)4-9-7/h1-3H,4H2,(H,9,10)

InChI Key: IPMQFUGFGHJSEI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H12 N2 O2

Molecular weight: 192.214

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-methoxy-7,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
OpenEye OEToolkits	2.0.7	2-methoxy-7,7-dimethyl-6~{H}-pyrrolo[3,4-b]pyridin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(C)(C)c2nc(ccc12)OC
InChI	InChI	1.06	InChI=1S/C10H12N2O2/c1-10(2)8-6(9(13)12-10)4-5-7(11-8)14-3/h4-5H,1-3H3,(H,12,13)
InChIKey	InChI	1.06	PZWRYLXDGPTZTO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2C(=O)NC(C)(C)c2n1
SMILES	CACTVS	3.385	COc1ccc2C(=O)NC(C)(C)c2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(c2c(ccc(n2)OC)C(=O)N1)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2c(ccc(n2)OC)C(=O)N1)C

Chemical Database Mapping