4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanoic acid

• ChemBase ID: 215883
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)C(=O)CCC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)CCC(=O)O
• InChI: InChI=1S/C16H21NO5/c1-10-12-9-14(22-3)13(21-2)8-11(12)6-7-17(10)15(18)4-5-16(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)
• InChIKey: HBUAYNBDEBEVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid

Database IDs

• PubChem SID: 164271793
• PubChem CID: 2812742

CALCULATED PROPERTIES

• Acid pKa: 3.9215517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47741315
• LogD (pH = 7.4): -2.0948052
• Log P: 1.1075207
• Molar Refractivity: 80.42 cm^3
• Polarizability: 31.136982 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