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

• ChemBase ID: 224372
• Molecular Formular: C30H35N3O7
• Molecular Mass: 549.6148
• Monoisotopic Mass: 549.24750048
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C30H35N3O7/c1-36-26-7-5-4-6-24(26)32-10-12-33(13-11-32)30(35)20-40-29-19-39-23(16-25(29)34)18-31-9-8-21-14-27(37-2)28(38-3)15-22(21)17-31/h4-7,14-16,19H,8-13,17-18,20H2,1-3H3
• InChIKey: CFICHOIUYRGSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280282
• PubChem CID: 51052329

CALCULATED PROPERTIES

• Acid pKa: 16.55303
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 2.0290687
• LogD (pH = 7.4): 2.4595852
• Log P: 2.4690723
• Molar Refractivity: 153.3043 cm^3
• Polarizability: 57.71265 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds