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

• ChemBase ID: 218114
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NCCc1cc(c(cc1)OC)OC)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(CCNC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N(C4)c2ccc4c(c2)OCO4)O3)ccc1OC
• InChI: InChI=1S/C26H26N2O7/c1-31-17-5-3-15(11-20(17)32-2)8-10-27-24(29)22-19-7-9-26(35-19)13-28(25(30)23(22)26)16-4-6-18-21(12-16)34-14-33-18/h3-7,9,11-12,19,22-23H,8,10,13-14H2,1-2H3,(H,27,29)/t19-,22+,23+,26-/m1/s1
• InChIKey: YZYGCHOQBUCODP-WVIBYCHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274024
• PubChem CID: 71753294

CALCULATED PROPERTIES

• Acid pKa: 13.103588
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5512462
• LogD (pH = 7.4): 1.5512453
• Log P: 1.5512462
• Molar Refractivity: 124.5089 cm^3
• Polarizability: 48.41335 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds