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

• ChemBase ID: 218651
• 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)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)N[C@H](C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H27N3O6/c1-14(22(27)24-11-15-4-5-18-21(8-15)32-13-31-18)25-23(28)26-7-6-16-9-19(29-2)20(30-3)10-17(16)12-26/h4-5,8-10,14H,6-7,11-13H2,1-3H3,(H,24,27)(H,25,28)/t14-/m0/s1
• InChIKey: ZILSOPSLWGRGEQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274561
• PubChem CID: 16408604

CALCULATED PROPERTIES

• Acid pKa: 14.073514
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.567401
• LogD (pH = 7.4): 1.5674009
• Log P: 1.567401
• Molar Refractivity: 116.3582 cm^3
• Polarizability: 45.028023 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