3-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]propanamide

• ChemBase ID: 186324
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: c12[C@@H](N(CCC(=O)N)CCc1cc(c(c2)OC)OC)C
• Canonical SMILES: C[C@@H]1N(CCC(=O)N)CCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C15H22N2O3/c1-10-12-9-14(20-3)13(19-2)8-11(12)4-6-17(10)7-5-15(16)18/h8-10H,4-7H2,1-3H3,(H2,16,18)/t10-/m0/s1
• InChIKey: MIAYHTHDFIRHNM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]propanamide
• IUPAC Traditional name: 3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

Database IDs

• PubChem SID: 164242234
• PubChem CID: 977684

CALCULATED PROPERTIES

• Acid pKa: 15.816923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6081605
• LogD (pH = 7.4): 0.16445024
• Log P: 0.963817
• Molar Refractivity: 77.8617 cm^3
• Polarizability: 30.182453 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds