3-(2H-1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218948
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)Nc1cc(cc(c1)OC)OC)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C24H22N2O7/c1-29-15-7-13(8-16(10-15)30-2)25-22(27)20-18-5-6-24(33-18)11-26(23(28)21(20)24)14-3-4-17-19(9-14)32-12-31-17/h3-10,18,20-21H,11-12H2,1-2H3,(H,25,27)/t18-,20-,21+,24-/m1/s1
• InChIKey: GLGDSYXVVNBOGI-ZGDJDIHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(3,5-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274858
• PubChem CID: 25586008

CALCULATED PROPERTIES

• Acid pKa: 12.77849
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5556803
• LogD (pH = 7.4): 1.5556785
• Log P: 1.5556803
• Molar Refractivity: 116.6997 cm^3
• Polarizability: 44.738537 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds