ISDA: 9NTS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B1G

IUPAC Name: (2M,5S,8S)-2-[6-(cyclopropyloxy)naphthalen-2-yl]-5-hydroxy-6,6-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2cc(-c3cc4n(n3)CCCN4)ccc2cc1OC1CC1

InChI: InChI=1S/C19H19N3O/c1-8-20-19-12-18(21-22(19)9-1)15-3-2-14-11-17(23-16-6-7-16)5-4-13(14)10-15/h2-5,10-12,16,20H,1,6-9H2

InChI Key: XGPBWWPREMJRHB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H24 N4 O3

Molecular weight: 392.451

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2M,5S,8S)-2-[6-(cyclopropyloxy)naphthalen-2-yl]-5-hydroxy-6,6-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	(5~{S})-2-(6-cyclopropyloxynaphthalen-2-yl)-6,6-dimethyl-5-oxidanyl-5,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1c2NC(O)C(C)(C)Cn2nc1c1cc2ccc(OC3CC3)cc2cc1
InChI	InChI	1.06	InChI=1S/C22H24N4O3/c1-22(2)11-26-20(24-21(22)28)17(19(23)27)18(25-26)14-4-3-13-10-16(29-15-7-8-15)6-5-12(13)9-14/h3-6,9-10,15,21,24,28H,7-8,11H2,1-2H3,(H2,23,27)/t21-/m0/s1
InChIKey	InChI	1.06	HSXLZSUCKDRRQK-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)Cn2nc(c3ccc4cc(OC5CC5)ccc4c3)c(C(N)=O)c2N[C@H]1O
SMILES	CACTVS	3.385	CC1(C)Cn2nc(c3ccc4cc(OC5CC5)ccc4c3)c(C(N)=O)c2N[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(Cn2c(c(c(n2)c3ccc4cc(ccc4c3)OC5CC5)C(=O)N)N[C@H]1O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(Cn2c(c(c(n2)c3ccc4cc(ccc4c3)OC5CC5)C(=O)N)NC1O)C