4-(4-ethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]phthalazin-1-one

Systemtic Name: 4-(4-ethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]phthalazin-1-one Openeye Name: 4-(4-ethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitro-phenyl]phthalazin-1-one CAS Name: 4-(4-ethylphenyl)-2-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]-1-phthalazinone IUPAC Name: 4-(4-ethylphenyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]phthalazin-1-one Traditional Name: 4-(4-ethylphenyl)-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:

CCC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCN(CC5)C

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCN(CC5)C

InChI

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