N-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 218399
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C(=O)NCc2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-10-15-8-9-21(13-16(15)11-18(17)24-2)19(22)20-12-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: YVWMURMSNHPDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

Database IDs

• PubChem SID: 164274309
• PubChem CID: 16408367

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.875181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4806864
• LogD (pH = 7.4): 2.4806864
• Log P: 2.4806864
• Molar Refractivity: 93.2939 cm^3
• Polarizability: 35.772118 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds