3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 219732
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C28H31NO6/c1-16(2)15-34-23-8-7-21-17(3)22(28(31)35-27(21)18(23)4)13-26(30)29-10-9-19-11-24(32-5)25(33-6)12-20(19)14-29/h7-8,11-12H,1,9-10,13-15H2,2-6H3
• InChIKey: FDQLSBDPOWCXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164275642
• PubChem CID: 16409624

CALCULATED PROPERTIES

• Acid pKa: 14.706047
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0224214
• LogD (pH = 7.4): 4.0224214
• Log P: 4.0224214
• Molar Refractivity: 133.8674 cm^3
• Polarizability: 51.422585 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds