1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 200245
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: N1([C@@H](c2c(cc(c(c2)OC)O)CC1)C)C(=O)CSc1n(ccn1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)CSc1nccn1C
• InChI: InChI=1S/C17H21N3O3S/c1-11-13-9-15(23-3)14(21)8-12(13)4-6-20(11)16(22)10-24-17-18-5-7-19(17)2/h5,7-9,11,21H,4,6,10H2,1-3H3/t11-/m1/s1
• InChIKey: KXRDTRMYCGEDPZ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-methylimidazol-2-yl)sulfanyl]ethanone

Database IDs

• PubChem SID: 164256155
• PubChem CID: 16399592

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.847862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7585226
• LogD (pH = 7.4): 1.9136286
• Log P: 1.917678
• Molar Refractivity: 94.7746 cm^3
• Polarizability: 36.230946 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Description: 2 Conformers (2:1)
• Classification: Rare Derivatives of Natural Compounds