(1R)-7-methoxy-1-methyl-2-(3-methylfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-ol

• ChemBase ID: 192131
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: N1(C(=O)c2c(cco2)C)[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)c1occc1C
• InChI: InChI=1S/C17H19NO4/c1-10-5-7-22-16(10)17(20)18-6-4-12-8-14(19)15(21-3)9-13(12)11(18)2/h5,7-9,11,19H,4,6H2,1-3H3/t11-/m1/s1
• InChIKey: JEDACXUYDQWADO-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-7-methoxy-1-methyl-2-(3-methylfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
• IUPAC Traditional name: (1R)-7-methoxy-1-methyl-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-ol

Database IDs

• PubChem SID: 164248041
• PubChem CID: 906094

CALCULATED PROPERTIES

• Acid pKa: 9.847841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5645869
• LogD (pH = 7.4): 2.5630708
• Log P: 2.5646064
• Molar Refractivity: 83.147 cm^3
• Polarizability: 31.16935 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds