6,7-dimethoxy-1-(4-methoxyphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 218257
• Molecular Formular: C26H33N3O5
• Molecular Mass: 467.55732
• Monoisotopic Mass: 467.24202117
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C26H33N3O5/c1-32-20-8-6-18(7-9-20)25-21-17-23(34-3)22(33-2)16-19(21)11-15-29(25)26(31)27-12-10-24(30)28-13-4-5-14-28/h6-9,16-17,25H,4-5,10-15H2,1-3H3,(H,27,31)
• InChIKey: YFFQOQCHISJFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(4-methoxyphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 6,7-dimethoxy-1-(4-methoxyphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

Database IDs

• PubChem SID: 164274167
• PubChem CID: 16408232

CALCULATED PROPERTIES

• Acid pKa: 14.922661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1439853
• LogD (pH = 7.4): 2.1439853
• Log P: 2.1439853
• Molar Refractivity: 129.3679 cm^3
• Polarizability: 49.833637 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds