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

• ChemBase ID: 185314
• Molecular Formular: C33H36N4O8
• Molecular Mass: 616.66094
• Monoisotopic Mass: 616.25331413
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C33H36N4O8/c1-42-24-10-8-23(9-11-24)37-31(40)33(30(39)34-32(37)41,15-20-13-26(43-2)29(45-4)27(14-20)44-3)19-35-16-21-12-22(18-35)25-6-5-7-28(38)36(25)17-21/h5-11,13-14,21-22H,12,15-19H2,1-4H3,(H,34,39,41)
• InChIKey: HKHWVPSZKLHYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241224
• PubChem CID: 16396253

CALCULATED PROPERTIES

• Acid pKa: 7.7803116
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.3004053
• LogD (pH = 7.4): 0.035104953
• Log P: 0.44525787
• Molar Refractivity: 166.0098 cm^3
• Polarizability: 63.177784 Å^3
• Polar Surface Area: 126.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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