ISDA: 29MP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J3B

IUPAC Name: 1^{7}-methoxy-4,7,10-trioxa-2-aza-1(4,6)-quinolina-3(1,2)-benzenacyclodecaphane-1^{3}-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)Nc1ccnc3ccc(cc13)OCCOCCO2

InChI: InChI=1S/C19H18N2O3/c1-2-4-19-18(3-1)21-17-7-8-20-16-6-5-14(13-15(16)17)23-11-9-22-10-12-24-19/h1-8,13,21H,9-12H2

InChI Key: PBHSMYINMFBEBP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H19 N3 O4

Molecular weight: 377.393

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H19N3O4/c1-25-19-11-17-15-10-20(19)28-9-7-26-6-8-27-18-5-3-2-4-16(18)24-21(15)14(12-22)13-23-17/h2-5,10-11,13,24H,6-9H2,1H3
InChIKey	InChI	1.06	COHGDHXUHVVZMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncc(C#N)c3Nc4ccccc4OCCOCCOc1cc23
SMILES	CACTVS	3.385	COc1cc2ncc(C#N)c3Nc4ccccc4OCCOCCOc1cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c3cc1OCCOCCOc4ccccc4Nc3c(cn2)C#N
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c3cc1OCCOCCOc4ccccc4Nc3c(cn2)C#N