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

• ChemBase ID: 218913
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)NCCC(=O)Nc2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-27-18-12-15-9-11-24(14-16(15)13-19(18)28-2)21(26)22-10-8-20(25)23-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: CTRZLLMNFVRWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274823
• PubChem CID: 16408853

CALCULATED PROPERTIES

• Acid pKa: 14.076239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9055114
• LogD (pH = 7.4): 1.9055113
• Log P: 1.9055114
• Molar Refractivity: 107.7426 cm^3
• Polarizability: 40.66893 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds