3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 220650
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C21H23NO6/c1-24-15-6-5-14-18(19(15)27-4)21(23)28-20(14)22-8-7-12-9-16(25-2)17(26-3)10-13(12)11-22/h5-6,9-10,20H,7-8,11H2,1-4H3
• InChIKey: GYVFYBOGLNPFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276560
• PubChem CID: 42648637

CALCULATED PROPERTIES

• Acid pKa: 15.345966
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0061407
• LogD (pH = 7.4): 3.006149
• Log P: 3.0061493
• Molar Refractivity: 103.1696 cm^3
• Polarizability: 39.948673 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds