4-butyl-8-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 228107
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c12c(CN3Cc4c(cc(c(c4)OC)OC)CC3)c(ccc1c(cc(=O)o2)CCCC)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2CN1CCc2c(C1)cc(c(c2)OC)OC)O
• InChI: InChI=1S/C25H29NO5/c1-4-5-6-17-13-24(28)31-25-19(17)7-8-21(27)20(25)15-26-10-9-16-11-22(29-2)23(30-3)12-18(16)14-26/h7-8,11-13,27H,4-6,9-10,14-15H2,1-3H3
• InChIKey: FCORHIQRAZOCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164284017
• PubChem CID: 71755224

CALCULATED PROPERTIES

• Acid pKa: 6.5823174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4364622
• LogD (pH = 7.4): 3.419888
• Log P: 3.378593
• Molar Refractivity: 121.0058 cm^3
• Polarizability: 46.37522 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds