[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 2-(4-sec-butylphenyl)quinoline-4-carboxylate CAS Name: 2-(4-butan-2-ylphenyl)-4-quinolinecarboxylic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate Traditional Name: 2-(4-sec-butylphenyl)cinchoninic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C25H25N3O3 MolecularWeight: 415.4843

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

CCC(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)NCCC#N

InChI

InChI=1S/C25H25N3O3/c1-3-17(2)18-9-11-19(12-10-18)23-15-21(20-7-4-5-8-22(20)28-23)25(30)31-16-24(29)27-14-6-13-26/h4-5,7-12,15,17H,3,6,14,16H2,1-2H3,(H,27,29)