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

• ChemBase ID: 224245
• Molecular Formular: C27H28N2O7
• Molecular Mass: 492.52042
• Monoisotopic Mass: 492.18965125
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C27H28N2O7/c1-17(30)18-5-4-6-21(9-18)28-27(32)16-36-26-15-35-22(12-23(26)31)14-29-8-7-19-10-24(33-2)25(34-3)11-20(19)13-29/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H,28,32)
• InChIKey: HKGCCVNQPQNCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280155
• PubChem CID: 51052229

CALCULATED PROPERTIES

• Acid pKa: 12.457953
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.8002694
• LogD (pH = 7.4): 2.2305558
• Log P: 2.2400436
• Molar Refractivity: 137.357 cm^3
• Polarizability: 51.140377 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds