4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(pyridin-3-yl)quinoline

• ChemBase ID: 222463
• Molecular Formular: C26H23N3O3
• Molecular Mass: 425.47912
• Monoisotopic Mass: 425.17394161
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnccc1)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cc(nc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C26H23N3O3/c1-31-24-12-17-9-11-29(16-19(17)13-25(24)32-2)26(30)21-14-23(18-6-5-10-27-15-18)28-22-8-4-3-7-20(21)22/h3-8,10,12-15H,9,11,16H2,1-2H3
• InChIKey: WLKGHLLJCGABHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278373
• PubChem CID: 38405096

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6700006
• LogD (pH = 7.4): 3.693012
• Log P: 3.6933153
• Molar Refractivity: 122.307 cm^3
• Polarizability: 49.29771 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds