1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 185178
• Molecular Formular: C25H27N5O6
• Molecular Mass: 493.51178
• Monoisotopic Mass: 493.19613361
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)Cc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C25H27N5O6/c1-26-22(32)25(23(33)27(2)24(26)34,11-16-6-8-19(9-7-16)30(35)36)15-28-12-17-10-18(14-28)20-4-3-5-21(31)29(20)13-17/h3-9,17-18H,10-15H2,1-2H3/t17-,18-/m0/s1
• InChIKey: KOOCUIVPYQKONI-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164241088
• PubChem CID: 44891294

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.2313998
• LogD (pH = 7.4): -0.89278334
• Log P: 1.1346667
• Molar Refractivity: 132.6008 cm^3
• Polarizability: 49.103703 Å^3
• Polar Surface Area: 127.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds