(3R,6S)-3-(benzyl)-3-hydroxy-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-quinone
[CAS# 122380-19-2]

Identification

• Name: (3R,6S)-3-(benzyl)-3-hydroxy-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-quinone
• Synonyms: (3R,6S)-3-(Benzyl)-3-Hydroxy-1,4-Dimethyl-6-[(4-Nitro-1H-Indol-3-Yl)Methyl]Piperazine-2,5-Quinone; 2,5-Piperazinedione, 3-Hydroxy-1,4-Dimethyl-6-((4-Nitro-1H-Indol-3-Yl)Methyl)-3-(Phenylmethyl)-, (3R,6S)-; 2,5-Piperazinedione, 3-Hydroxy-1,4-Dimethyl-6-((4-Nitro-1H-Indol-3-Yl)Methyl)-3-(Phenylmethyl)-, (3R-Trans)-
• Molecular Formula: C₂₂H₂₂N₄O₅
• Molecular Weight: 422.44
• CAS Registry Number: 122380-19-2
• SMILES: [C@@]1(N(C(=O)[C@@H](N(C1=O)C)CC2=C[NH]C3=CC=CC(=C23)[N+]([O-])=O)C)(CC4=CC=CC=C4)O
• InChI: 1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1
• InChIKey: PCCPGPMTZJOQFC-PGRDOPGGSA-N

Properties

• Density: 1.418g/cm³ (Cal.)
• Boiling point: 737.563°C at 760 mmHg (Cal.)
• Flash point: 399.864°C (Cal.)