ISDA: 8A10

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IYK

IUPAC Name: 5-[[(3S)-1-(2-chlorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-2-methyl-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1[C@@H](Nc2ccccc2)CCN1c1ccccc1

InChI: InChI=1S/C16H16N2O/c19-16-15(17-13-7-3-1-4-8-13)11-12-18(16)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2/t15-/m0/s1

InChI Key: RCMVSOSLBASONY-HNNXBMFYSA-N

Physiochemical Descriptor:

Formula: C18 H18 Cl N3 O2

Molecular weight: 343.807

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[[(3~{S})-1-(2-chlorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-2-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H18ClN3O2/c1-11-6-7-12(10-13(11)17(20)23)21-15-8-9-22(18(15)24)16-5-3-2-4-14(16)19/h2-7,10,15,21H,8-9H2,1H3,(H2,20,23)/t15-/m0/s1
InChIKey	InChI	1.06	QGUKHHBQJVYLMV-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(N[C@H]2CCN(C2=O)c3ccccc3Cl)cc1C(N)=O
SMILES	CACTVS	3.385	Cc1ccc(N[CH]2CCN(C2=O)c3ccccc3Cl)cc1C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N)N[C@H]2CCN(C2=O)c3ccccc3Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N)NC2CCN(C2=O)c3ccccc3Cl

Chemical Database Mapping

Database	Reference ID
PubChem	95621959