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

• ChemBase ID: 218740
• Molecular Formular: C23H29N3O6
• Molecular Mass: 443.49286
• Monoisotopic Mass: 443.20563566
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)[C@@H](NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C23H29N3O6/c1-14(22(27)25-17-6-7-18(29-2)21(12-17)32-5)24-23(28)26-9-8-15-10-19(30-3)20(31-4)11-16(15)13-26/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,24,28)(H,25,27)/t14-/m0/s1
• InChIKey: VEPLTCGQKNHVBS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274650
• PubChem CID: 16408691

CALCULATED PROPERTIES

• Acid pKa: 13.391639
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9219203
• LogD (pH = 7.4): 1.92192
• Log P: 1.9219203
• Molar Refractivity: 120.4635 cm^3
• Polarizability: 45.740128 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds