6,7-dimethoxy-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 212046
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: N1(C(=O)c2ccncc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccncc1
• InChI: InChI=1S/C17H18N2O3/c1-21-15-9-13-5-8-19(11-14(13)10-16(15)22-2)17(20)12-3-6-18-7-4-12/h3-4,6-7,9-10H,5,8,11H2,1-2H3
• InChIKey: QQCMKTUHBUDYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164267956
• PubChem CID: 4839684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4997772
• LogD (pH = 7.4): 1.5025494
• Log P: 1.5025849
• Molar Refractivity: 83.6215 cm^3
• Polarizability: 31.688223 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds