[2-[[(2S)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate

Systemtic Name: [2-[[(2S)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate Openeye Name: [2-[[(1S)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 2-(p-tolyl)quinoline-4-carboxylate CAS Name: 2-(4-methylphenyl)-4-quinolinecarboxylic acid [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate Traditional Name: 2-(p-tolyl)cinchoninic acid [2-[[(1S)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C25H25N3O3 MolecularWeight: 415.4843

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)NC(C)(C#N)C(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C

InChI

InChI=1S/C25H25N3O3/c1-16(2)25(4,15-26)28-23(29)14-31-24(30)20-13-22(18-11-9-17(3)10-12-18)27-21-8-6-5-7-19(20)21/h5-13,16H,14H2,1-4H3,(H,28,29)/t25-/m1/s1