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

• ChemBase ID: 211986
• Molecular Formular: C26H28ClN3O3
• Molecular Mass: 465.97182
• Monoisotopic Mass: 465.18191945
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@@H](C(=O)NCc1c(OC)cccc1)c1ccccc1.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](c1ccccc1)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C26H27N3O3.ClH/c1-32-23-14-8-7-13-21(23)17-28-26(31)24(18-9-3-2-4-10-18)29-25(30)22-15-19-11-5-6-12-20(19)16-27-22;/h2-14,22,24,27H,15-17H2,1H3,(H,28,31)(H,29,30);1H/t22-,24+;/m0./s1
• InChIKey: AUNFUSVNRGPVAD-ROOQTRKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267896
• PubChem CID: 44668089

CALCULATED PROPERTIES

• Acid pKa: 12.118386
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0313301
• LogD (pH = 7.4): 2.6825593
• Log P: 3.0761042
• Molar Refractivity: 123.4016 cm^3
• Polarizability: 48.132576 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