5-[(4-methylphenyl)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: 189218
• Molecular Formular: C30H30N4O4
• Molecular Mass: 510.5836
• Monoisotopic Mass: 510.22670546
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(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/C30H30N4O4/c1-20-10-12-21(13-11-20)15-30(27(36)31-29(38)34(28(30)37)24-6-3-2-4-7-24)19-32-16-22-14-23(18-32)25-8-5-9-26(35)33(25)17-22/h2-13,22-23H,14-19H2,1H3,(H,31,36,38)
• InChIKey: YDSAOZHTEJCPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylphenyl)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-methylphenyl)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: 164245128
• PubChem CID: 16397278

CALCULATED PROPERTIES

• Acid pKa: 7.7858257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2243805
• LogD (pH = 7.4): 0.9751072
• Log P: 1.4332724
• Molar Refractivity: 145.1982 cm^3
• Polarizability: 54.806778 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds