5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-5-{[(1R,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: 189916
• Molecular Formular: C32H34N4O7
• Molecular Mass: 586.63496
• Monoisotopic Mass: 586.24274945
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1cc(OC)ccc1)(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)c1cccc(c1)OC
• InChI: InChI=1S/C32H34N4O7/c1-41-24-7-4-6-23(13-24)36-30(39)32(29(38)33-31(36)40,15-21-10-11-25(42-2)14-27(21)43-3)19-34-16-20-12-22(18-34)26-8-5-9-28(37)35(26)17-20/h4-11,13-14,20,22H,12,15-19H2,1-3H3,(H,33,38,40)
• InChIKey: OBMKSNSXQAEZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-5-{[(1R,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-(3-methoxyphenyl)-5-{[(1R,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: 164245826
• PubChem CID: 16397390

CALCULATED PROPERTIES

• Acid pKa: 7.7755246
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.1123118
• LogD (pH = 7.4): 0.2663331
• Log P: 0.6521279
• Molar Refractivity: 159.5466 cm^3
• Polarizability: 60.63749 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds