(2R)-N-[(4-methoxyphenyl)methyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

• ChemBase ID: 211122
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: C(=O)(N[C@@H](C(=O)NCc1ccc(cc1)OC)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C21H25N3O3.ClH/c1-14(20(25)23-12-15-7-9-18(27-2)10-8-15)24-21(26)19-11-16-5-3-4-6-17(16)13-22-19;/h3-10,14,19,22H,11-13H2,1-2H3,(H,23,25)(H,24,26);1H/t14-,19+;/m1./s1
• InChIKey: ZZJSEXUSGODLDG-MQZJHDQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(4-methoxyphenyl)methyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride
• IUPAC Traditional name: (2R)-N-[(4-methoxyphenyl)methyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

Database IDs

• PubChem SID: 164267032
• PubChem CID: 52994118

CALCULATED PROPERTIES

• Acid pKa: 12.386628
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33672404
• LogD (pH = 7.4): 1.3146479
• Log P: 1.7084391
• Molar Refractivity: 103.5376 cm^3
• Polarizability: 40.37792 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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