4-(3,4-dimethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]phthalazin-1-one

Systemtic Name: 4-(3,4-dimethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]phthalazin-1-one Openeye Name: 4-(3,4-dimethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]phthalazin-1-one CAS Name: 4-(3,4-dimethylphenyl)-2-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]-1-phthalazinone IUPAC Name: 4-(3,4-dimethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]phthalazin-1-one Traditional Name: 4-(3,4-dimethylphenyl)-2-[2-(4-methylpiperazino)-5-nitro-phenyl]phthalazin-1-one Formula: C27H27N5O3 MolecularWeight: 469.53498

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCN(CC5)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCN(CC5)C)C

InChI

InChI=1S/C27H27N5O3/c1-18-8-9-20(16-19(18)2)26-22-6-4-5-7-23(22)27(33)31(28-26)25-17-21(32(34)35)10-11-24(25)30-14-12-29(3)13-15-30/h4-11,16-17H,12-15H2,1-3H3