4-(3,4-dimethylphenyl)-2-(2-nitro-5-piperidin-1-yl-phenyl)phthalazin-1-one

Systemtic Name: 4-(3,4-dimethylphenyl)-2-(2-nitro-5-piperidin-1-yl-phenyl)phthalazin-1-one Openeye Name: 4-(3,4-dimethylphenyl)-2-[2-nitro-5-(1-piperidyl)phenyl]phthalazin-1-one CAS Name: 4-(3,4-dimethylphenyl)-2-[2-nitro-5-(1-piperidinyl)phenyl]-1-phthalazinone IUPAC Name: 4-(3,4-dimethylphenyl)-2-(2-nitro-5-piperidin-1-ylphenyl)phthalazin-1-one Traditional Name: 4-(3,4-dimethylphenyl)-2-(2-nitro-5-piperidino-phenyl)phthalazin-1-one Formula: C27H26N4O3 MolecularWeight: 454.52034

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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)N5CCCCC5)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)N5CCCCC5)[N+](=O)[O-])C

InChI

InChI=1S/C27H26N4O3/c1-18-10-11-20(16-19(18)2)26-22-8-4-5-9-23(22)27(32)30(28-26)25-17-21(12-13-24(25)31(33)34)29-14-6-3-7-15-29/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3