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

• ChemBase ID: 213066
• Molecular Formular: C26H28ClN3O3
• Molecular Mass: 465.97182
• Monoisotopic Mass: 465.18191945
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@@H](C(=O)NCc1ccc(cc1)OC)c1ccccc1.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](c1ccccc1)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C26H27N3O3.ClH/c1-32-22-13-11-18(12-14-22)16-28-26(31)24(19-7-3-2-4-8-19)29-25(30)23-15-20-9-5-6-10-21(20)17-27-23;/h2-14,23-24,27H,15-17H2,1H3,(H,28,31)(H,29,30);1H/t23-,24+;/m0./s1
• InChIKey: QSHUMKVRCHGFJK-KZDWWKKTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268976
• PubChem CID: 44667345

CALCULATED PROPERTIES

• Acid pKa: 12.009349
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0313308
• LogD (pH = 7.4): 2.682555
• Log P: 3.0761042
• Molar Refractivity: 123.4016 cm^3
• Polarizability: 48.13233 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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