(5S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218148
• Molecular Formular: C24H24N2O6
• Molecular Mass: 436.45716
• Monoisotopic Mass: 436.1634365
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)Nc1c(cc(cc1)OC)OC)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)[C@H]([C@H](O3)C=C2)C(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C24H24N2O6/c1-29-15-6-4-14(5-7-15)26-13-24-11-10-18(32-24)20(21(24)23(26)28)22(27)25-17-9-8-16(30-2)12-19(17)31-3/h4-12,18,20-21H,13H2,1-3H3,(H,25,27)/t18-,20+,21+,24-/m1/s1
• InChIKey: UHQGAHOMMGNWMW-KDNSLJGTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274058
• PubChem CID: 71753295

CALCULATED PROPERTIES

• Acid pKa: 12.4347515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7747755
• LogD (pH = 7.4): 1.7747717
• Log P: 1.7747755
• Molar Refractivity: 117.396 cm^3
• Polarizability: 44.74806 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