5-[(4-bromophenyl)methoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one

• ChemBase ID: 224256
• Molecular Formular: C24H24BrNO5
• Molecular Mass: 486.35506
• Monoisotopic Mass: 485.08378487
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCc1ccc(Br)cc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCc1ccc(cc1)Br
• InChI: InChI=1S/C24H24BrNO5/c1-28-22-9-17-7-8-26(12-18(17)10-23(22)29-2)13-20-11-21(27)24(15-30-20)31-14-16-3-5-19(25)6-4-16/h3-6,9-11,15H,7-8,12-14H2,1-2H3
• InChIKey: BAAHGCGRUNXTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromophenyl)methoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-[(4-bromophenyl)methoxy]-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyran-4-one

Database IDs

• PubChem SID: 164280166
• PubChem CID: 51052241

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8235624
• LogD (pH = 7.4): 4.2538524
• Log P: 4.2633367
• Molar Refractivity: 124.8277 cm^3
• Polarizability: 47.082188 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds