(2R)-N-(2H-1,3-benzodioxol-5-yl)-2-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]acetamide hydrochloride

• ChemBase ID: 212409
• Molecular Formular: C25H24ClN3O4
• Molecular Mass: 465.92876
• Monoisotopic Mass: 465.14553394
• SMILES: C(=O)([C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)c1ccccc1)Nc1cc2c(OCO2)cc1.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)N[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1.Cl
• InChI: InChI=1S/C25H23N3O4.ClH/c29-24(20-12-17-8-4-5-9-18(17)14-26-20)28-23(16-6-2-1-3-7-16)25(30)27-19-10-11-21-22(13-19)32-15-31-21;/h1-11,13,20,23,26H,12,14-15H2,(H,27,30)(H,28,29);1H/t20-,23+;/m0./s1
• InChIKey: WWOWUGOPTLNKNT-UULHHVIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-(2H-1,3-benzodioxol-5-yl)-2-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]acetamide hydrochloride
• IUPAC Traditional name: (2R)-N-(2H-1,3-benzodioxol-5-yl)-2-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]acetamide hydrochloride

Database IDs

• PubChem SID: 164268319
• PubChem CID: 44667813

CALCULATED PROPERTIES

• Acid pKa: 11.756458
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1053333
• LogD (pH = 7.4): 2.7565413
• Log P: 3.1501043
• Molar Refractivity: 119.6511 cm^3
• Polarizability: 46.22314 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds