(3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 119860
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1[C@H](C(=O)NC)Cc2c(cc(c(c2)OC)OC)C1
• Canonical SMILES: CNC(=O)[C@H]1NCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H18N2O3/c1-14-13(16)10-4-8-5-11(17-2)12(18-3)6-9(8)7-15-10/h5-6,10,15H,4,7H2,1-3H3,(H,14,16)/t10-/m0/s1
• InChIKey: QPICREIKPLHRKG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Database IDs

• PubChem SID: 162107947
• PubChem CID: 42506781

CALCULATED PROPERTIES

• Acid pKa: 15.211793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7484026
• LogD (pH = 7.4): -0.07493449
• Log P: 0.36281368
• Molar Refractivity: 68.0908 cm^3
• Polarizability: 26.58165 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds