ISDA: 9Z0C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZV

IUPAC Name: (7M)-1',8-dimethyl-7-(2-methylpyridin-4-yl)spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC2(CCNCC2)Oc2cc(-c3ccncc3)ccc21

InChI: InChI=1S/C18H18N2O2/c21-16-12-18(5-9-20-10-6-18)22-17-11-14(1-2-15(16)17)13-3-7-19-8-4-13/h1-4,7-8,11,20H,5-6,9-10,12H2

InChI Key: WVKXNXKXDOJIFV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H24 N2 O2

Molecular weight: 336.427

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(7M)-1',8-dimethyl-7-(2-methylpyridin-4-yl)spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one
OpenEye OEToolkits	3.1.0.0	1',8-dimethyl-7-(2-methylpyridin-4-yl)spiro[3~{H}-chromene-2,4'-piperidine]-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1nccc(c1)c1ccc2c(OC3(CCN(C)CC3)CC2=O)c1C
InChI	InChI	1.06	InChI=1S/C21H24N2O2/c1-14-12-16(6-9-22-14)17-4-5-18-19(24)13-21(25-20(18)15(17)2)7-10-23(3)11-8-21/h4-6,9,12H,7-8,10-11,13H2,1-3H3
InChIKey	InChI	1.06	FNDUJJMYQXJLFX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC2(CC1)CC(=O)c3ccc(c(C)c3O2)c4ccnc(C)c4
SMILES	CACTVS	3.385	CN1CCC2(CC1)CC(=O)c3ccc(c(C)c3O2)c4ccnc(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CCN(CC4)C)CC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CCN(CC4)C)CC3=O