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

• ChemBase ID: 220472
• Molecular Formular: C29H31NO6
• Molecular Mass: 489.55954
• Monoisotopic Mass: 489.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1Cc3c(cc(c(c3)OC)OC)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C29H31NO6/c1-15-18(4)35-27-17(3)28-23(13-22(15)27)16(2)21(29(32)36-28)7-8-26(31)30-10-9-19-11-24(33-5)25(34-6)12-20(19)14-30/h11-13H,7-10,14H2,1-6H3
• InChIKey: CLXNXYUNPJXAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164276382
• PubChem CID: 17572276

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.522156
• LogD (pH = 7.4): 4.5221562
• Log P: 4.5221562
• Molar Refractivity: 137.5925 cm^3
• Polarizability: 53.360138 Å^3
• Polar Surface Area: 78.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds