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

Systemtic Name: 4-(3,4-dimethylphenyl)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-phenyl]phthalazin-1-one Openeye Name: 4-(3,4-dimethylphenyl)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-phenyl]phthalazin-1-one CAS Name: 4-(3,4-dimethylphenyl)-2-[2-[4-(2-hydroxyethyl)-1-piperazinyl]-5-nitrophenyl]-1-phthalazinone IUPAC Name: 4-(3,4-dimethylphenyl)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]phthalazin-1-one Traditional Name: 4-(3,4-dimethylphenyl)-2-[2-[4-(2-hydroxyethyl)piperazino]-5-nitro-phenyl]phthalazin-1-one Formula: C28H29N5O4 MolecularWeight: 499.56096

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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)CCO)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)CCO)C

InChI

InChI=1S/C28H29N5O4/c1-19-7-8-21(17-20(19)2)27-23-5-3-4-6-24(23)28(35)32(29-27)26-18-22(33(36)37)9-10-25(26)31-13-11-30(12-14-31)15-16-34/h3-10,17-18,34H,11-16H2,1-2H3