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

• ChemBase ID: 222401
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19NO4/c1-22-15-8-7-14-16(17(15)23-2)19(21)24-18(14)20-10-9-12-5-3-4-6-13(12)11-20/h3-8,18H,9-11H2,1-2H3
• InChIKey: BZPJFVVBCIVUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278311
• PubChem CID: 42649012

CALCULATED PROPERTIES

• Polarizability: 34.886024 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.345972
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3214583
• LogD (pH = 7.4): 3.3214912
• Log P: 3.3214917
• Molar Refractivity: 90.2432 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds