1-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-5-{[(1R,9R)-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: 185339
• Molecular Formular: C31H32N4O6
• Molecular Mass: 556.60898
• Monoisotopic Mass: 556.23218476
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(Cc1c(OC)cccc1)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1OC
• InChI: InChI=1S/C31H32N4O6/c1-40-24-12-10-23(11-13-24)35-29(38)31(28(37)32-30(35)39,15-21-6-3-4-8-26(21)41-2)19-33-16-20-14-22(18-33)25-7-5-9-27(36)34(25)17-20/h3-13,20,22H,14-19H2,1-2H3,(H,32,37,39)
• InChIKey: SSAKRCIAUGIXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-5-{[(1R,9R)-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-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-5-{[(1R,9R)-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: 164241249
• PubChem CID: 16396260

CALCULATED PROPERTIES

• Acid pKa: 7.779399
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.97989506
• LogD (pH = 7.4): 0.3634804
• Log P: 0.7695301
• Molar Refractivity: 153.0834 cm^3
• Polarizability: 58.101765 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Conformers 3:2
• Classification: Derivatives & analogs of Natural Compounds