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

• ChemBase ID: 218803
• Molecular Formular: C23H27N3O6
• Molecular Mass: 441.47698
• Monoisotopic Mass: 441.1899856
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)Nc1cc2c(OCCO2)cc1)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H27N3O6/c1-14(22(27)25-17-4-5-18-21(12-17)32-9-8-31-18)24-23(28)26-7-6-15-10-19(29-2)20(30-3)11-16(15)13-26/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,24,28)(H,25,27)/t14-/m0/s1
• InChIKey: BHNZBBAZUZDDFY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274713
• PubChem CID: 16408750

CALCULATED PROPERTIES

• Acid pKa: 13.369513
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7503954
• LogD (pH = 7.4): 1.7503949
• Log P: 1.7503954
• Molar Refractivity: 118.4945 cm^3
• Polarizability: 45.021946 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