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

• ChemBase ID: 219141
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H27NO6/c1-15-14-33-22-12-23-21(11-20(15)22)16(2)19(27(30)34-23)5-6-26(29)28-8-7-17-9-24(31-3)25(32-4)10-18(17)13-28/h9-12,14H,5-8,13H2,1-4H3
• InChIKey: MCUSKQYSQOQFNB-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-dimethyl-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-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275051
• PubChem CID: 16409060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.809173
• LogD (pH = 7.4): 3.8091736
• Log P: 3.8091736
• Molar Refractivity: 127.4016 cm^3
• Polarizability: 49.832115 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