(1R,2S)-2-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 214750
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)O)CCCC2)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccccc1)C(=O)[C@H]1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C25H29NO5/c1-30-21-14-17-12-13-26(24(27)18-10-6-7-11-19(18)25(28)29)23(16-8-4-3-5-9-16)20(17)15-22(21)31-2/h3-5,8-9,14-15,18-19,23H,6-7,10-13H2,1-2H3,(H,28,29)/t18-,19+,23?/m0/s1
• InChIKey: VLGSWNDVRXREIF-HXIJRHRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164270660
• PubChem CID: 16405431

CALCULATED PROPERTIES

• Acid pKa: 4.0647798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5391605
• LogD (pH = 7.4): 0.8658177
• Log P: 3.98657
• Molar Refractivity: 116.8328 cm^3
• Polarizability: 45.47386 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds