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

• ChemBase ID: 185338
• Molecular Formular: C31H32N4O5
• Molecular Mass: 540.60958
• Monoisotopic Mass: 540.23727014
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C31H32N4O5/c1-2-40-25-13-11-21(12-14-25)16-31(28(37)32-30(39)35(29(31)38)24-7-4-3-5-8-24)20-33-17-22-15-23(19-33)26-9-6-10-27(36)34(26)18-22/h3-14,22-23H,2,15-20H2,1H3,(H,32,37,39)
• InChIKey: HHGLGWBDWWOZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241248
• PubChem CID: 16396259

CALCULATED PROPERTIES

• Acid pKa: 7.784114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5197297
• LogD (pH = 7.4): 0.7245005
• Log P: 1.1701115
• Molar Refractivity: 151.3688 cm^3
• Polarizability: 57.40903 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds