[2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate CAS Name: 2-(3,4-dimethoxyphenyl)-4-quinolinecarboxylic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate Traditional Name: 2-(3,4-dimethoxyphenyl)cinchoninic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C28H23N3O5 MolecularWeight: 481.49932

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)N(CC#N)C4=CC=CC=C4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)N(CC#N)C4=CC=CC=C4)OC

InChI

InChI=1S/C28H23N3O5/c1-34-25-13-12-19(16-26(25)35-2)24-17-22(21-10-6-7-11-23(21)30-24)28(33)36-18-27(32)31(15-14-29)20-8-4-3-5-9-20/h3-13,16-17H,15,18H2,1-2H3