3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide

• ChemBase ID: 218510
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: N1(C(=O)NCCC(=O)NCc2c(OC)cccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)NCCC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C23H29N3O5/c1-29-19-7-5-4-6-17(19)14-25-22(27)8-10-24-23(28)26-11-9-16-12-20(30-2)21(31-3)13-18(16)15-26/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: WYQUKADIQXXTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274420
• PubChem CID: 16408470

CALCULATED PROPERTIES

• Acid pKa: 14.726414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4547447
• LogD (pH = 7.4): 1.4547448
• Log P: 1.4547448
• Molar Refractivity: 117.26 cm^3
• Polarizability: 45.046585 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