4-[3-nitro-4,5-bis(oxidanyl)phenyl]-1-[4-(phenylmethyl)piperazin-2-yl]pentan-1-one

Systemtic Name: 4-[3-nitro-4,5-bis(oxidanyl)phenyl]-1-[4-(phenylmethyl)piperazin-2-yl]pentan-1-one Openeye Name: 1-(4-benzylpiperazin-2-yl)-4-(3,4-dihydroxy-5-nitro-phenyl)pentan-1-one CAS Name: 4-(3,4-dihydroxy-5-nitrophenyl)-1-[4-(phenylmethyl)-2-piperazinyl]-1-pentanone IUPAC Name: 1-(4-benzylpiperazin-2-yl)-4-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one Traditional Name: 1-(4-benzylpiperazin-2-yl)-4-(3,4-dihydroxy-5-nitro-phenyl)pentan-1-one Formula: C22H27N3O5 MolecularWeight: 413.46688

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)C1CN(CCN1)CC2=CC=CC=C2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]

Isomeric SMILES

CC(CCC(=O)C1CN(CCN1)CC2=CC=CC=C2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O5/c1-15(17-11-19(25(29)30)22(28)21(27)12-17)7-8-20(26)18-14-24(10-9-23-18)13-16-5-3-2-4-6-16/h2-6,11-12,15,18,23,27-28H,7-10,13-14H2,1H3