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

• ChemBase ID: 213092
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: C(=O)(N[C@@H](C(=O)NCc1c(OC)cccc1)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C21H25N3O3.ClH/c1-14(20(25)23-13-17-9-5-6-10-19(17)27-2)24-21(26)18-11-15-7-3-4-8-16(15)12-22-18;/h3-10,14,18,22H,11-13H2,1-2H3,(H,23,25)(H,24,26);1H/t14-,18+;/m1./s1
• InChIKey: MYQJMMGAQJGVMH-CQZNTPMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269002
• PubChem CID: 44666867

CALCULATED PROPERTIES

• Acid pKa: 12.515909
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3367246
• LogD (pH = 7.4): 1.3146509
• Log P: 1.7084391
• Molar Refractivity: 103.5376 cm^3
• Polarizability: 40.378162 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