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

Systemtic Name: [2-[[(2S)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate Openeye Name: [2-[[(1S)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate CAS Name: 2-ethyl-3-methyl-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-ethyl-3-methylquinoline-4-carboxylate Traditional Name: 2-ethyl-3-methyl-cinchoninic acid [2-[[(1S)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C21H25N3O3 MolecularWeight: 367.4415

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OCC(=O)NC(C)(C#N)C(C)C

Isomeric SMILES

CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C

InChI

InChI=1S/C21H25N3O3/c1-6-16-14(4)19(15-9-7-8-10-17(15)23-16)20(26)27-11-18(25)24-21(5,12-22)13(2)3/h7-10,13H,6,11H2,1-5H3,(H,24,25)/t21-/m1/s1