4-(3,4-dimethylphenyl)-2-[(2S)-4-methyl-1-(4-nitrophenyl)piperazin-2-yl]phthalazin-1-one

Systemtic Name: 4-(3,4-dimethylphenyl)-2-[(2S)-4-methyl-1-(4-nitrophenyl)piperazin-2-yl]phthalazin-1-one Openeye Name: 4-(3,4-dimethylphenyl)-2-[(2S)-4-methyl-1-(4-nitrophenyl)piperazin-2-yl]phthalazin-1-one CAS Name: 4-(3,4-dimethylphenyl)-2-[(2S)-4-methyl-1-(4-nitrophenyl)-2-piperazinyl]-1-phthalazinone IUPAC Name: 4-(3,4-dimethylphenyl)-2-[(2S)-4-methyl-1-(4-nitrophenyl)piperazin-2-yl]phthalazin-1-one Traditional Name: 4-(3,4-dimethylphenyl)-2-[(2S)-4-methyl-1-(4-nitrophenyl)piperazin-2-yl]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)C4CN(CCN4C5=CC=C(C=C5)[N+](=O)[O-])C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)[C@H]4CN(CCN4C5=CC=C(C=C5)[N+](=O)[O-])C)C

InChI

InChI=1S/C27H27N5O3/c1-18-8-9-20(16-19(18)2)26-23-6-4-5-7-24(23)27(33)31(28-26)25-17-29(3)14-15-30(25)21-10-12-22(13-11-21)32(34)35/h4-13,16,25H,14-15,17H2,1-3H3/t25-/m0/s1