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

• ChemBase ID: 219351
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C28H29NO6/c1-15-17(3)34-23-13-24-22(12-21(15)23)16(2)20(28(31)35-24)6-7-27(30)29-9-8-18-10-25(32-4)26(33-5)11-19(18)14-29/h10-13H,6-9,14H2,1-5H3
• InChIKey: YFBHTMMSFCXUTM-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-trimethyl-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-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275261
• PubChem CID: 16409259

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.008734
• LogD (pH = 7.4): 4.008735
• Log P: 4.008735
• Molar Refractivity: 132.5513 cm^3
• Polarizability: 51.59476 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