6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219251
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C27H27NO6/c1-14-16(3)33-22-12-23-20(10-19(14)22)15(2)21(27(30)34-23)11-26(29)28-7-6-17-8-24(31-4)25(32-5)9-18(17)13-28/h8-10,12H,6-7,11,13H2,1-5H3
• InChIKey: CHKZBUAQSPEBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,3,5-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275161
• PubChem CID: 16409166

CALCULATED PROPERTIES

• Acid pKa: 14.692269
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5641663
• LogD (pH = 7.4): 3.5641663
• Log P: 3.5641663
• Molar Refractivity: 127.9503 cm^3
• Polarizability: 49.754135 Å^3
• Polar Surface Area: 78.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds