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

• ChemBase ID: 188022
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: c12c(cc(c(c2)OC)OC)CCN([C@H]1C)CCC#N
• Canonical SMILES: C[C@@H]1N(CCC#N)CCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C15H20N2O2/c1-11-13-10-15(19-3)14(18-2)9-12(13)5-8-17(11)7-4-6-16/h9-11H,4-5,7-8H2,1-3H3/t11-/m0/s1
• InChIKey: RPMIGHNAKXORLF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243932
• PubChem CID: 2248124

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2921504
• LogD (pH = 7.4): 1.8155589
• Log P: 1.8287085
• Molar Refractivity: 75.0188 cm^3
• Polarizability: 28.810602 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds