2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 224371
• Molecular Formular: C28H32N2O9
• Molecular Mass: 540.56168
• Monoisotopic Mass: 540.21078061
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H32N2O9/c1-33-22-8-17-6-7-30(13-18(17)9-23(22)34-2)14-20-12-21(31)26(15-38-20)39-16-27(32)29-19-10-24(35-3)28(37-5)25(11-19)36-4/h8-12,15H,6-7,13-14,16H2,1-5H3,(H,29,32)
• InChIKey: STLOPBBNJAXNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164280281
• PubChem CID: 51052328

CALCULATED PROPERTIES

• Acid pKa: 12.469319
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 1.769608
• LogD (pH = 7.4): 2.1998944
• Log P: 2.2093823
• Molar Refractivity: 146.3438 cm^3
• Polarizability: 55.0039 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds