ISDA: 9Z5S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 9HM

IUPAC Name: N-(2-methylquinolin-8-yl)-4-[(propan-2-yl)oxy]benzamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccc2cccnc12)c1ccccc1

InChI: InChI=1S/C16H12N2O/c19-16(13-6-2-1-3-7-13)18-14-10-4-8-12-9-5-11-17-15(12)14/h1-11H,(H,18,19)

InChI Key: YGICLPNGPGZANM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H20 N2 O2

Molecular weight: 320.385

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(2-methylquinolin-8-yl)-4-[(propan-2-yl)oxy]benzamide
OpenEye OEToolkits	2.0.6	~{N}-(2-methylquinolin-8-yl)-4-propan-2-yloxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1C(=O)Nc2cccc3ccc(C)nc23)OC(C)C
InChI	InChI	1.03	InChI=1S/C20H20N2O2/c1-13(2)24-17-11-9-16(10-12-17)20(23)22-18-6-4-5-15-8-7-14(3)21-19(15)18/h4-13H,1-3H3,(H,22,23)
InChIKey	InChI	1.03	GVGVYDCVFBGALZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3ccc(C)nc23
SMILES	CACTVS	3.385	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3ccc(C)nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc2cccc(c2n1)NC(=O)c3ccc(cc3)OC(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2cccc(c2n1)NC(=O)c3ccc(cc3)OC(C)C