8-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,3,4,9-tetramethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 219131
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c1(c(c2c3oc(c(c3c(cc2oc1=O)C)C)C)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C28H29NO6/c1-14-9-23-26(27-25(14)15(2)17(4)34-27)16(3)20(28(31)35-23)12-24(30)29-8-7-18-10-21(32-5)22(33-6)11-19(18)13-29/h9-11H,7-8,12-13H2,1-6H3
• InChIKey: AEUZJTJELMIKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,3,4,9-tetramethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 8-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,3,4,9-tetramethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164275041
• PubChem CID: 16409050

CALCULATED PROPERTIES

• Acid pKa: 14.591795
• 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: 51.519817 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