5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-{[(1S,9R)-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: 181236
• Molecular Formular: C26H28N4O6
• Molecular Mass: 492.52372
• Monoisotopic Mass: 492.20088464
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O6/c1-27-23(32)26(24(33)28(2)25(27)34,10-16-6-7-20-21(9-16)36-15-35-20)14-29-11-17-8-18(13-29)19-4-3-5-22(31)30(19)12-17/h3-7,9,17-18H,8,10-15H2,1-2H3
• InChIKey: WQFNWYOGGGSASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-{[(1S,9R)-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-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-{[(1S,9R)-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: 164237146
• PubChem CID: 1755733

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.5716405
• LogD (pH = 7.4): -1.3003454
• Log P: 0.817916
• Molar Refractivity: 131.043 cm^3
• Polarizability: 49.68682 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds