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

• ChemBase ID: 217673
• Molecular Formular: C27H28N2O7
• Molecular Mass: 492.52042
• Monoisotopic Mass: 492.18965125
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCc2cc(c(cc2)OC)OC)C=C3)CN(C1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@]4([C@H]2C(=O)N(C4)Cc2ccc4c(c2)OCO4)O3)ccc1OC
• InChI: InChI=1S/C27H28N2O7/c1-32-18-5-3-16(11-21(18)33-2)8-10-28-25(30)23-20-7-9-27(36-20)14-29(26(31)24(23)27)13-17-4-6-19-22(12-17)35-15-34-19/h3-7,9,11-12,20,23-24H,8,10,13-15H2,1-2H3,(H,28,30)/t20-,23+,24+,27-/m0/s1
• InChIKey: YUVYIOPAEJPJSZ-RIUBDIQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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: 164273583
• PubChem CID: 71753275

CALCULATED PROPERTIES

• Acid pKa: 15.011877
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6177608
• LogD (pH = 7.4): 1.6177608
• Log P: 1.6177608
• Molar Refractivity: 129.3439 cm^3
• Polarizability: 50.256077 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds