5-[(2,4-dimethoxyphenyl)methyl]-1-methyl-5-{[(1S,9S)-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: 189047
• Molecular Formular: C26H30N4O6
• Molecular Mass: 494.5396
• Monoisotopic Mass: 494.2165347
• SMILES: C1(C(=O)N(C(=O)NC1=O)C)(Cc1c(cc(cc1)OC)OC)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c(c1)OC)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C26H30N4O6/c1-28-24(33)26(23(32)27-25(28)34,11-17-7-8-19(35-2)10-21(17)36-3)15-29-12-16-9-18(14-29)20-5-4-6-22(31)30(20)13-16/h4-8,10,16,18H,9,11-15H2,1-3H3,(H,27,32,34)
• InChIKey: IGAUSSOLVQWTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dimethoxyphenyl)methyl]-1-methyl-5-{[(1S,9S)-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: 5-[(2,4-dimethoxyphenyl)methyl]-1-methyl-5-{[(1S,9S)-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: 164244957
• PubChem CID: 16397238

CALCULATED PROPERTIES

• Acid pKa: 8.328665
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.6651037
• LogD (pH = 7.4): -1.2693845
• Log P: -0.4910356
• Molar Refractivity: 133.3058 cm^3
• Polarizability: 50.40504 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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