1-(4-ethylphenyl)-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: 190224
• Molecular Formular: C34H38N4O7
• Molecular Mass: 614.68812
• Monoisotopic Mass: 614.27404958
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCc1ccc(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/C34H38N4O7/c1-5-21-9-11-25(12-10-21)38-32(41)34(31(40)35-33(38)42,16-22-14-27(43-2)30(45-4)28(15-22)44-3)20-36-17-23-13-24(19-36)26-7-6-8-29(39)37(26)18-23/h6-12,14-15,23-24H,5,13,16-20H2,1-4H3,(H,35,40,42)
• InChIKey: HKPSSLPHRDLRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-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-ethylphenyl)-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: 164246134
• PubChem CID: 16397464

CALCULATED PROPERTIES

• Acid pKa: 7.7805905
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.18967608
• LogD (pH = 7.4): 1.1379212
• Log P: 1.5517267
• Molar Refractivity: 169.1888 cm^3
• Polarizability: 64.235954 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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