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

• ChemBase ID: 199981
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CN2CCOCC2)[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)CN1CCOCC1
• InChI: InChI=1S/C17H24N2O4/c1-12-14-10-16(22-2)15(20)9-13(14)3-4-19(12)17(21)11-18-5-7-23-8-6-18/h9-10,12,20H,3-8,11H2,1-2H3/t12-/m1/s1
• InChIKey: QEHHKGMHPPPFAW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255891
• PubChem CID: 908328

CALCULATED PROPERTIES

• Acid pKa: 9.847882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40313536
• LogD (pH = 7.4): 0.7998286
• Log P: 0.8097619
• Molar Refractivity: 87.5479 cm^3
• Polarizability: 33.849216 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Base/Zwitterion(~1:3) 2 Conformers (3:1)
• Classification: Derivatives & analogs of Natural Compounds