6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219157
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1Cc3c(cc(c(c3)OC)OC)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C28H29NO6/c1-14-17(4)34-26-16(3)27-21(11-20(14)26)15(2)22(28(31)35-27)12-25(30)29-8-7-18-9-23(32-5)24(33-6)10-19(18)13-29/h9-11H,7-8,12-13H2,1-6H3
• InChIKey: ZJWQYZQCXRWYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,3,5,9-tetramethyl-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]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275067
• PubChem CID: 16409076

CALCULATED PROPERTIES

• Acid pKa: 14.690753
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0775876
• LogD (pH = 7.4): 4.0775876
• Log P: 4.0775876
• Molar Refractivity: 132.9915 cm^3
• Polarizability: 51.519257 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