ISDA: 9TXV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JX7

IUPAC Name: ~{N}-(2-methoxyphenyl)-4-[[methyl-[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl]carbamoyl]amino]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2ccccc2)cc1

InChI: InChI=1S/C24H21N5O3/c30-22(26-17-6-2-1-3-7-17)16-10-12-18(13-11-16)27-24(32)25-15-14-21-28-20-9-5-4-8-19(20)23(31)29-21/h1-13H,14-15H2,(H,26,30)(H2,25,27,32)(H,28,29,31)

InChI Key: XDOJRHNGJGGTOV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H25 N5 O4

Molecular weight: 471.508

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(2-methoxyphenyl)-4-[[methyl-[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl]carbamoyl]amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H25N5O4/c1-31(16-15-23-28-20-8-4-3-7-19(20)25(33)30-23)26(34)27-18-13-11-17(12-14-18)24(32)29-21-9-5-6-10-22(21)35-2/h3-14H,15-16H2,1-2H3,(H,27,34)(H,29,32)(H,28,30,33)
InChIKey	InChI	1.06	GYNZJLOMKOIPRE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1NC(=O)c2ccc(NC(=O)N(C)CCC3=Nc4ccccc4C(=O)N3)cc2
SMILES	CACTVS	3.385	COc1ccccc1NC(=O)c2ccc(NC(=O)N(C)CCC3=Nc4ccccc4C(=O)N3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCC1=Nc2ccccc2C(=O)N1)C(=O)Nc3ccc(cc3)C(=O)Nc4ccccc4OC
SMILES	OpenEye OEToolkits	2.0.7	CN(CCC1=Nc2ccccc2C(=O)N1)C(=O)Nc3ccc(cc3)C(=O)Nc4ccccc4OC

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