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

• ChemBase ID: 212477
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: N1[C@H](C(=O)NCc2ccc(cc2)OC)Cc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C18H20N2O2.ClH/c1-22-16-8-6-13(7-9-16)11-20-18(21)17-10-14-4-2-3-5-15(14)12-19-17;/h2-9,17,19H,10-12H2,1H3,(H,20,21);1H/t17-;/m0./s1
• InChIKey: KFEPFYUOZHSRCQ-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268387
• PubChem CID: 44663823

CALCULATED PROPERTIES

• Acid pKa: 15.218255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0723738
• LogD (pH = 7.4): 1.6487908
• Log P: 2.2449582
• Molar Refractivity: 86.2402 cm^3
• Polarizability: 33.65126 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