2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzoic acid

• ChemBase ID: 214844
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(C(=O)c2c(C(=O)O)cccc2)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H21NO5/c1-12-16-11-18(26-3)17(25-2)10-13(16)8-9-21(12)19(22)14-6-4-5-7-15(14)20(23)24/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)
• InChIKey: ULONVOZYUKMSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid

Database IDs

• PubChem SID: 164270754
• PubChem CID: 2812741

CALCULATED PROPERTIES

• Acid pKa: 3.654663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9517808
• LogD (pH = 7.4): -0.5287726
• Log P: 2.7944152
• Molar Refractivity: 97.4534 cm^3
• Polarizability: 36.773525 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds