3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2-oxidanyl-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one

Systemtic Name: 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2-oxidanyl-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one Openeye Name: 2-hydroxy-6-isopropyl-3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]cyclohepta-2,4,6-trien-1-one CAS Name: 2-hydroxy-3-[[4-[(4-nitrophenyl)methyl]-1-piperazinyl]methyl]-6-propan-2-yl-1-cyclohepta-2,4,6-trienone IUPAC Name: 2-hydroxy-3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one Traditional Name: 2-hydroxy-6-isopropyl-3-[[4-(4-nitrobenzyl)piperazino]methyl]cyclohepta-2,4,6-trien-1-one Formula: C22H27N3O4 MolecularWeight: 397.46748

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=O)C(=C(C=C1)CN2CCN(CC2)CC3=CC=C(C=C3)[N+](=O)[O-])O

Isomeric SMILES

CC(C)C1=CC(=O)C(=C(C=C1)CN2CCN(CC2)CC3=CC=C(C=C3)[N+](=O)[O-])O

InChI

InChI=1S/C22H27N3O4/c1-16(2)18-5-6-19(22(27)21(26)13-18)15-24-11-9-23(10-12-24)14-17-3-7-20(8-4-17)25(28)29/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,26,27)