[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate

Systemtic Name: [2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate Openeye Name: [2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl] 1-oxo-2H-isoquinoline-3-carboxylate CAS Name: 1-oxo-2H-isoquinoline-3-carboxylic acid [2-[4-(1-azepanyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate Traditional Name: 1-keto-2H-isoquinoline-3-carboxylic acid [2-[4-(azepan-1-yl)anilino]-2-keto-ethyl] ester Formula: C24H25N3O4 MolecularWeight: 419.473

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)COC(=O)C3=CC4=CC=CC=C4C(=O)N3

Isomeric SMILES

C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)COC(=O)C3=CC4=CC=CC=C4C(=O)N3

InChI

InChI=1S/C24H25N3O4/c28-22(25-18-9-11-19(12-10-18)27-13-5-1-2-6-14-27)16-31-24(30)21-15-17-7-3-4-8-20(17)23(29)26-21/h3-4,7-12,15H,1-2,5-6,13-14,16H2,(H,25,28)(H,26,29)