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

• ChemBase ID: 217594
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCc2ccc(cc2)OC)C=C3)CN(C1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)Cc1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C26H26N2O6/c1-31-18-5-2-16(3-6-18)9-11-27-24(29)22-20-8-10-26(34-20)14-28(25(30)23(22)26)13-17-4-7-19-21(12-17)33-15-32-19/h2-8,10,12,20,22-23H,9,11,13-15H2,1H3,(H,27,29)/t20-,22-,23+,26-/m0/s1
• InChIKey: OPCSZSCYGOCTPL-PFMZIPKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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: 164273504
• PubChem CID: 40854664

CALCULATED PROPERTIES

• Acid pKa: 15.096032
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7754321
• LogD (pH = 7.4): 1.7754321
• Log P: 1.7754321
• Molar Refractivity: 122.8807 cm^3
• Polarizability: 47.716324 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds