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

• ChemBase ID: 119836
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1[C@H](C(=O)N)Cc2c(cc(c(c2)OC)OC)C1
• Canonical SMILES: COc1cc2C[C@H](NCc2cc1OC)C(=O)N
• InChI: InChI=1S/C12H16N2O3/c1-16-10-4-7-3-9(12(13)15)14-6-8(7)5-11(10)17-2/h4-5,9,14H,3,6H2,1-2H3,(H2,13,15)/t9-/m0/s1
• InChIKey: KLHVKJSKILCZER-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108095
• PubChem CID: 42481018

CALCULATED PROPERTIES

• Acid pKa: 15.573325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9432054
• LogD (pH = 7.4): -0.27899542
• Log P: 0.1391376
• Molar Refractivity: 63.1941 cm^3
• Polarizability: 24.745096 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds