2-[5-[4-[2-(1-adamantyl)ethanoyl]piperazin-1-yl]-2-nitro-phenyl]-4-methyl-phthalazin-1-one

Systemtic Name: 2-[5-[4-[2-(1-adamantyl)ethanoyl]piperazin-1-yl]-2-nitro-phenyl]-4-methyl-phthalazin-1-one Openeye Name: 2-[5-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-nitro-phenyl]-4-methyl-phthalazin-1-one CAS Name: 2-[5-[4-[2-(1-adamantyl)-1-oxoethyl]-1-piperazinyl]-2-nitrophenyl]-4-methyl-1-phthalazinone IUPAC Name: 2-[5-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one Traditional Name: 2-[5-[4-[2-(1-adamantyl)acetyl]piperazino]-2-nitro-phenyl]-4-methyl-phthalazin-1-one Formula: C31H35N5O4 MolecularWeight: 541.6407

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CCN(CC4)C(=O)CC56CC7CC(C5)CC(C7)C6)[N+](=O)[O-]

Isomeric SMILES

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CCN(CC4)C(=O)CC56CC7CC(C5)CC(C7)C6)[N+](=O)[O-]

InChI

InChI=1S/C31H35N5O4/c1-20-25-4-2-3-5-26(25)30(38)35(32-20)28-15-24(6-7-27(28)36(39)40)33-8-10-34(11-9-33)29(37)19-31-16-21-12-22(17-31)14-23(13-21)18-31/h2-7,15,21-23H,8-14,16-19H2,1H3