3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-N-phenylpropanamide

• ChemBase ID: 217983
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H31N3O5/c1-34-22-11-9-19(10-12-22)27-23-18-25(36-3)24(35-2)17-20(23)14-16-31(27)28(33)29-15-13-26(32)30-21-7-5-4-6-8-21/h4-12,17-18,27H,13-16H2,1-3H3,(H,29,33)(H,30,32)
• InChIKey: CMTXHUMOJVGJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-N-phenylpropanamide
• IUPAC Traditional name: 3-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]-N-phenylpropanamide

Database IDs

• PubChem SID: 164273893
• PubChem CID: 16407970

CALCULATED PROPERTIES

• Acid pKa: 14.067285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5320802
• LogD (pH = 7.4): 3.5320802
• Log P: 3.5320802
• Molar Refractivity: 138.4886 cm^3
• Polarizability: 52.76721 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds