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

• ChemBase ID: 218310
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)NCCc1ccc(cc1)OC)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C25H24N2O6/c1-30-17-5-2-15(3-6-17)9-11-26-23(28)21-19-8-10-25(33-19)13-27(24(29)22(21)25)16-4-7-18-20(12-16)32-14-31-18/h2-8,10,12,19,21-22H,9,11,13-14H2,1H3,(H,26,28)/t19-,21-,22+,25-/m1/s1
• InChIKey: RWGPKGVITQZWFM-XBZNOJLSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274220
• PubChem CID: 25584601

CALCULATED PROPERTIES

• Acid pKa: 13.104748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7089174
• LogD (pH = 7.4): 1.7089165
• Log P: 1.7089174
• Molar Refractivity: 118.0457 cm^3
• Polarizability: 45.871883 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds