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

• ChemBase ID: 185484
• Molecular Formular: C30H28N4O6
• Molecular Mass: 540.56652
• Monoisotopic Mass: 540.20088464
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1c1ccccc1)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H28N4O6/c35-26-8-4-7-23-21-11-20(15-33(23)26)14-32(16-21)17-30(13-19-9-10-24-25(12-19)40-18-39-24)27(36)31-29(38)34(28(30)37)22-5-2-1-3-6-22/h1-10,12,20-21H,11,13-18H2,(H,31,36,38)
• InChIKey: MJVOGIXNGXYBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241394
• PubChem CID: 16396310

CALCULATED PROPERTIES

• Acid pKa: 7.7814794
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.067611
• LogD (pH = 7.4): 0.23219988
• Log P: 0.6578163
• Molar Refractivity: 145.9239 cm^3
• Polarizability: 55.544094 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds