(3S)-N-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

• ChemBase ID: 211799
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: N1[C@H](C(=O)NCc2c(OC)cccc2)Cc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C18H20N2O2.ClH/c1-22-17-9-5-4-8-15(17)12-20-18(21)16-10-13-6-2-3-7-14(13)11-19-16;/h2-9,16,19H,10-12H2,1H3,(H,20,21);1H/t16-;/m0./s1
• InChIKey: QKULGISVGGISDW-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: (3S)-N-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 164267709
• PubChem CID: 52994137

CALCULATED PROPERTIES

• Acid pKa: 15.216618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0723733
• LogD (pH = 7.4): 1.6487911
• Log P: 2.2449582
• Molar Refractivity: 86.2402 cm^3
• Polarizability: 33.65151 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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