methyl 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanoate hydrochloride

• ChemBase ID: 180641
• Molecular Formular: C15H22ClNO4
• Molecular Mass: 315.79248
• Monoisotopic Mass: 315.12373587
• SMILES: c12c(cc(c(c1)OC)OC)CCN(C2)CCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)cc(c(c2)OC)OC.Cl
• InChI: InChI=1S/C15H21NO4.ClH/c1-18-13-8-11-4-6-16(7-5-15(17)20-3)10-12(11)9-14(13)19-2;/h8-9H,4-7,10H2,1-3H3;1H
• InChIKey: ZLFIHYMPNYGGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 164236551
• PubChem CID: 13275583

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5176388
• LogD (pH = 7.4): 1.1305183
• Log P: 1.5000787
• Molar Refractivity: 76.3898 cm^3
• Polarizability: 29.746643 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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