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

• ChemBase ID: 222285
• Molecular Formular: C26H23N3O3
• Molecular Mass: 425.47912
• Monoisotopic Mass: 425.17394161
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ncccc1)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cc(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C26H23N3O3/c1-31-24-13-17-10-12-29(16-18(17)14-25(24)32-2)26(30)20-15-23(22-9-5-6-11-27-22)28-21-8-4-3-7-19(20)21/h3-9,11,13-15H,10,12,16H2,1-2H3
• InChIKey: FWVBFIACMKANFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278195
• PubChem CID: 38405238

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0779595
• LogD (pH = 7.4): 4.07915
• Log P: 4.0791655
• Molar Refractivity: 121.935 cm^3
• Polarizability: 49.30284 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