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

• ChemBase ID: 218726
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1ccccc1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C21H25N3O4/c1-14(20(25)23-17-7-5-4-6-8-17)22-21(26)24-10-9-15-11-18(27-2)19(28-3)12-16(15)13-24/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,26)(H,23,25)/t14-/m0/s1
• InChIKey: SDEJGAYKTFEXHH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274636
• PubChem CID: 16408677

CALCULATED PROPERTIES

• Acid pKa: 13.328003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.237263
• LogD (pH = 7.4): 2.2372625
• Log P: 2.237263
• Molar Refractivity: 107.5371 cm^3
• Polarizability: 40.66878 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds