5-[(3,4-dimethoxyphenyl)methyl]-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 185311
• Molecular Formular: C28H32N4O6
• Molecular Mass: 520.57688
• Monoisotopic Mass: 520.23218476
• SMILES: C1(C(=O)N(C(=O)NC1=O)CC=C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: C=CCN1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H32N4O6/c1-4-10-31-26(35)28(25(34)29-27(31)36,13-18-8-9-22(37-2)23(12-18)38-3)17-30-14-19-11-20(16-30)21-6-5-7-24(33)32(21)15-19/h4-9,12,19-20H,1,10-11,13-17H2,2-3H3,(H,29,34,36)
• InChIKey: XIJRDFVGQVIJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethoxyphenyl)methyl]-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[(3,4-dimethoxyphenyl)methyl]-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164241221
• PubChem CID: 16396251

CALCULATED PROPERTIES

• Acid pKa: 8.598747
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9828228
• LogD (pH = 7.4): -0.67547864
• Log P: 0.32419518
• Molar Refractivity: 142.4685 cm^3
• Polarizability: 53.82804 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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