(2S)-N-(2H-1,3-benzodioxol-5-yl)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanamide

• ChemBase ID: 218488
• Molecular Formular: C22H25N3O6
• Molecular Mass: 427.4504
• Monoisotopic Mass: 427.17433554
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H25N3O6/c1-13(21(26)24-16-4-5-17-20(10-16)31-12-30-17)23-22(27)25-7-6-14-8-18(28-2)19(29-3)9-15(14)11-25/h4-5,8-10,13H,6-7,11-12H2,1-3H3,(H,23,27)(H,24,26)/t13-/m0/s1
• InChIKey: JLGRAVVWNHTBJG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-yl)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanamide
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanamide

Database IDs

• PubChem SID: 164274398
• PubChem CID: 16408450

CALCULATED PROPERTIES

• Acid pKa: 13.305549
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8604963
• LogD (pH = 7.4): 1.8604958
• Log P: 1.8604964
• Molar Refractivity: 113.304 cm^3
• Polarizability: 43.186928 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds