5-[(4-hydroxy-3-methoxyphenyl)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: 197969
• Molecular Formular: C30H30N4O6
• Molecular Mass: 542.5824
• Monoisotopic Mass: 542.2165347
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C30H30N4O6/c1-40-25-13-19(10-11-24(25)35)14-30(27(37)31-29(39)34(28(30)38)22-6-3-2-4-7-22)18-32-15-20-12-21(17-32)23-8-5-9-26(36)33(23)16-20/h2-11,13,20-21,35H,12,14-18H2,1H3,(H,31,37,39)
• InChIKey: JSEBBAKNTGQLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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: 164253879
• PubChem CID: 16399077

CALCULATED PROPERTIES

• Acid pKa: 7.779177
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.157775
• LogD (pH = 7.4): 0.13047528
• Log P: 0.5163711
• Molar Refractivity: 148.6011 cm^3
• Polarizability: 56.197315 Å^3
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds