5-[(2-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: 185385
• Molecular Formular: C30H30N4O5
• Molecular Mass: 526.583
• Monoisotopic Mass: 526.22162008
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(Cc1c(OC)cccc1)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccccc1CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C30H30N4O5/c1-39-25-12-6-5-8-21(25)15-30(27(36)31-29(38)34(28(30)37)23-9-3-2-4-10-23)19-32-16-20-14-22(18-32)24-11-7-13-26(35)33(24)17-20/h2-13,20,22H,14-19H2,1H3,(H,31,36,38)
• InChIKey: BOCSJCZQQYABHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-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-[(2-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: 164241295
• PubChem CID: 16396272

CALCULATED PROPERTIES

• Acid pKa: 7.7786517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8236584
• LogD (pH = 7.4): 0.51727813
• Log P: 0.9240589
• Molar Refractivity: 146.6202 cm^3
• Polarizability: 55.570976 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diasteremer, Tautomers
• Classification: Derivatives & analogs of Natural Compounds