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

• ChemBase ID: 211036
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: N1[C@H](C(=O)NCc2cc(c(cc2)OC)OC)Cc2c(C1)cccc2.Cl
• Canonical SMILES: COc1cc(CNC(=O)[C@H]2NCc3c(C2)cccc3)ccc1OC.Cl
• InChI: InChI=1S/C19H22N2O3.ClH/c1-23-17-8-7-13(9-18(17)24-2)11-21-19(22)16-10-14-5-3-4-6-15(14)12-20-16;/h3-9,16,20H,10-12H2,1-2H3,(H,21,22);1H/t16-;/m0./s1
• InChIKey: WDMQNKNLASWFKX-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266946
• PubChem CID: 52994114

CALCULATED PROPERTIES

• Acid pKa: 15.043995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23004493
• LogD (pH = 7.4): 1.4911193
• Log P: 2.0872867
• Molar Refractivity: 92.7034 cm^3
• Polarizability: 36.163082 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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