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

• ChemBase ID: 218941
• Molecular Formular: C22H25N3O6
• Molecular Mass: 427.4504
• Monoisotopic Mass: 427.17433554
• SMILES: N1(C(=O)NCCC(=O)Nc2cc3c(OCO3)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)NCCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O6/c1-28-18-9-14-6-8-25(12-15(14)10-19(18)29-2)22(27)23-7-5-21(26)24-16-3-4-17-20(11-16)31-13-30-17/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: PLIQNQNTFANDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274851
• PubChem CID: 16408879

CALCULATED PROPERTIES

• Acid pKa: 14.01619
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5287448
• LogD (pH = 7.4): 1.5287447
• Log P: 1.5287448
• Molar Refractivity: 113.5095 cm^3
• Polarizability: 43.18707 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds