[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 3-benzyl-4-oxo-phthalazine-1-carboxylate CAS Name: 4-oxo-3-(phenylmethyl)-1-phthalazinecarboxylic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate Traditional Name: 3-benzyl-4-keto-phthalazine-1-carboxylic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C29H26N4O4 MolecularWeight: 494.54114

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4)C

InChI

InChI=1S/C29H26N4O4/c1-20-15-21(2)17-23(16-20)32(14-8-13-30)26(34)19-37-29(36)27-24-11-6-7-12-25(24)28(35)33(31-27)18-22-9-4-3-5-10-22/h3-7,9-12,15-17H,8,14,18-19H2,1-2H3