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

• ChemBase ID: 218751
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@@H](NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C22H27N3O5/c1-14(21(26)24-17-6-5-7-18(12-17)28-2)23-22(27)25-9-8-15-10-19(29-3)20(30-4)11-16(15)13-25/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,23,27)(H,24,26)/t14-/m0/s1
• InChIKey: WLFUJFWSAAYBKC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274661
• PubChem CID: 16408700

CALCULATED PROPERTIES

• Acid pKa: 12.98937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0795915
• LogD (pH = 7.4): 2.0795906
• Log P: 2.0795915
• Molar Refractivity: 114.0003 cm^3
• Polarizability: 43.201748 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds