N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 198271
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)C23CCC(C3(C)C)(C(=O)C2=O)C)ccc1OC
• InChI: InChI=1S/C21H27NO5/c1-19(2)20(3)9-10-21(19,17(24)16(20)23)18(25)22-11-8-13-6-7-14(26-4)15(12-13)27-5/h6-7,12H,8-11H2,1-5H3,(H,22,25)
• InChIKey: WKJZKNFGZORWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164254181
• PubChem CID: 2950639

CALCULATED PROPERTIES

• Acid pKa: 15.193116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.515836
• LogD (pH = 7.4): 3.515836
• Log P: 3.515836
• Molar Refractivity: 100.494 cm^3
• Polarizability: 39.22628 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds