3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 220449
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C24H25NO6/c1-14-18-5-4-17(26)12-20(18)31-24(28)19(14)6-7-23(27)25-9-8-15-10-21(29-2)22(30-3)11-16(15)13-25/h4-5,10-12,26H,6-9,13H2,1-3H3
• InChIKey: LJIWSGWLIAJXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-7-hydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164276359
• PubChem CID: 17572253

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8307831
• LogD (pH = 7.4): 2.6816952
• Log P: 2.8330636
• Molar Refractivity: 115.5002 cm^3
• Polarizability: 44.316895 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds