1,3-dimethyl-5-[(4-methylphenyl)methyl]-5-{[(1R)-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: 188163
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@@H]2c3n(c(=O)ccc3)CC(C2)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC1(CN2CC3C[C@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C26H30N4O4/c1-17-7-9-18(10-8-17)12-26(23(32)27(2)25(34)28(3)24(26)33)16-29-13-19-11-20(15-29)21-5-4-6-22(31)30(21)14-19/h4-10,19-20H,11-16H2,1-3H3/t19?,20-/m1/s1
• InChIKey: PNQMKQHEWLVLHB-GFOWMXPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[(4-methylphenyl)methyl]-5-{[(1R)-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: 1,3-dimethyl-5-[(4-methylphenyl)methyl]-5-{[(1R)-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: 164244073
• PubChem CID: 16396992

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7172173
• LogD (pH = 7.4): -0.5855218
• Log P: 1.7081039
• Molar Refractivity: 130.3173 cm^3
• Polarizability: 48.927597 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds