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

• ChemBase ID: 219434
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1Cc3c(cc(c(c3)OC)OC)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C28H29NO6/c1-15-14-34-26-17(3)27-22(12-21(15)26)16(2)20(28(31)35-27)6-7-25(30)29-9-8-18-10-23(32-4)24(33-5)11-19(18)13-29/h10-12,14H,6-9,13H2,1-5H3
• InChIKey: CTDMMBKYGNPRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275344
• PubChem CID: 16409340

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3225946
• LogD (pH = 7.4): 4.322595
• Log P: 4.322595
• Molar Refractivity: 132.4428 cm^3
• Polarizability: 51.59741 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