ISDA: 5H13

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LQA

IUPAC Name: 4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: N=c1cc(-c2ccccc2)cc2n1CCc1cc3c(cc1-2)OCO3

InChI: InChI=1S/C20H16N2O2/c21-20-10-15(13-4-2-1-3-5-13)8-17-16-11-19-18(23-12-24-19)9-14(16)6-7-22(17)20/h1-5,8-11,21H,6-7,12H2

InChI Key: GLLKTEKYJYAHPA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H23 N3 O4

Molecular weight: 429.468

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3/b27-25-
InChIKey	InChI	1.03	LVLOUZWLCDLTGX-RFBIWTDZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2
SMILES	CACTVS	3.385	COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	[H]/N=C\1/C(=C(C=C2N1CCc3c2cc4c(c3)OCO4)c5ccc(c(c5)OC)OC(C)C)C#N
SMILES	OpenEye OEToolkits	2.0.6	CC(C)Oc1ccc(cc1OC)C2=C(C(=N)N3CCc4cc5c(cc4C3=C2)OCO5)C#N