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

• ChemBase ID: 224304
• Molecular Formular: C30H35N3O6
• Molecular Mass: 533.6154
• Monoisotopic Mass: 533.25258586
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H35N3O6/c1-36-27-14-23-8-9-32(18-24(23)15-28(27)37-2)19-25-16-26(34)29(20-38-25)39-21-30(35)33-12-10-31(11-13-33)17-22-6-4-3-5-7-22/h3-7,14-16,20H,8-13,17-19,21H2,1-2H3
• InChIKey: ZRWNWFLYRWNKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280214
• PubChem CID: 51052279

CALCULATED PROPERTIES

• Acid pKa: 16.553286
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.1795807
• LogD (pH = 7.4): 2.419287
• Log P: 2.4600966
• Molar Refractivity: 150.9552 cm^3
• Polarizability: 57.39733 Å^3
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds