ISDA: 13LV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DG4

IUPAC Name: (4S)-1-cyclopentyl-4-(4-hydroxyphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@@H](c2ccccc2)c2cnn(C3CCCC3)c2N1

InChI: InChI=1S/C17H19N3O/c21-16-10-14(12-6-2-1-3-7-12)15-11-18-20(17(15)19-16)13-8-4-5-9-13/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,19,21)/t14-/m0/s1

InChI Key: KLZAGBUNHXEZST-AWEZNQCLSA-N

Physiochemical Descriptor:

Formula: C17 H19 N3 O2

Molecular weight: 297.352

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4S)-1-cyclopentyl-4-(4-hydroxyphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
OpenEye OEToolkits	3.1.0.0	(4~{S})-1-cyclopentyl-4-(4-hydroxyphenyl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccc(cc1)C1CC(=O)Nc2c1cnn2C1CCCC1
InChI	InChI	1.06	InChI=1S/C17H19N3O2/c21-13-7-5-11(6-8-13)14-9-16(22)19-17-15(14)10-18-20(17)12-3-1-2-4-12/h5-8,10,12,14,21H,1-4,9H2,(H,19,22)/t14-/m0/s1
InChIKey	InChI	1.06	CFLLZXINLNHMKQ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)[C@@H]2CC(=O)Nc3n(ncc23)C4CCCC4
SMILES	CACTVS	3.385	Oc1ccc(cc1)[CH]2CC(=O)Nc3n(ncc23)C4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[C@@H]2CC(=O)Nc3c2cnn3C4CCCC4)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C2CC(=O)Nc3c2cnn3C4CCCC4)O

Chemical Database Mapping

Database	Reference ID
PubChem	136887477
ZINC	ZINC000071282273