ISDA: 9K7G

A1EE2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EE2

IUPAC Name: ~{N}-cyclopropyl-2-[[3-(2-oxidanylidenepyrrolidin-1-yl)phenyl]carbonylamino]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1C(=O)NC1CC1)c1cccc(N2CCCC2=O)c1

InChI: InChI=1S/C21H21N3O3/c25-19-9-4-12-24(19)16-6-3-5-14(13-16)20(26)23-18-8-2-1-7-17(18)21(27)22-15-10-11-15/h1-3,5-8,13,15H,4,9-12H2,(H,22,27)(H,23,26)

InChI Key: QLQTUVZVGBAASB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H21 N3 O3

Molecular weight: 363.410

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-cyclopropyl-2-[[3-(2-oxidanylidenepyrrolidin-1-yl)phenyl]carbonylamino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21N3O3/c25-19-9-4-12-24(19)16-6-3-5-14(13-16)20(26)23-18-8-2-1-7-17(18)21(27)22-15-10-11-15/h1-3,5-8,13,15H,4,9-12H2,(H,22,27)(H,23,26)
InChIKey	InChI	1.06	QLQTUVZVGBAASB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CCCN1c2cccc(c2)C(=O)Nc3ccccc3C(=O)NC4CC4
SMILES	CACTVS	3.385	O=C1CCCN1c2cccc(c2)C(=O)Nc3ccccc3C(=O)NC4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)NC2CC2)NC(=O)c3cccc(c3)N4CCCC4=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)NC2CC2)NC(=O)c3cccc(c3)N4CCCC4=O

Chemical Database Mapping

Database	Reference ID
PubChem	16370429
ZINC	ZINC000009885347

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