N-[2-methoxy-4-(3-methoxy-4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}phenyl)phenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 197091
• Molecular Formular: C36H44N2O6
• Molecular Mass: 600.74436
• Monoisotopic Mass: 600.31993714
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1c(cc(c2cc(c(NC(=O)C34C(C(C(=O)C3)(CC4)C)(C)C)cc2)OC)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C12CCC(C2(C)C)(C(=O)C1)C)c1ccc(c(c1)OC)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C36H44N2O6/c1-31(2)33(5)13-15-35(31,19-27(33)39)29(41)37-23-11-9-21(17-25(23)43-7)22-10-12-24(26(18-22)44-8)38-30(42)36-16-14-34(6,28(40)20-36)32(36,3)4/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,37,41)(H,38,42)
• InChIKey: ZKSRORMIRIVKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-4-(3-methoxy-4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}phenyl)phenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-[2-methoxy-4-(3-methoxy-4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}phenyl)phenyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164253001
• PubChem CID: 3834551

CALCULATED PROPERTIES

• Acid pKa: 11.924427
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.3166914
• LogD (pH = 7.4): 6.316679
• Log P: 6.3166914
• Molar Refractivity: 169.9278 cm^3
• Polarizability: 66.44468 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds