4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(propan-2-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 225670
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C24H26N2O4/c1-15(2)26-14-20(18-7-5-6-8-19(18)24(26)28)23(27)25-10-9-16-11-21(29-3)22(30-4)12-17(16)13-25/h5-8,11-12,14-15H,9-10,13H2,1-4H3
• InChIKey: JEZAWOTWOVDJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(propan-2-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-isopropylisoquinolin-1-one

Database IDs

• PubChem SID: 164281580
• PubChem CID: 71753449

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9017684
• LogD (pH = 7.4): 2.9018042
• Log P: 2.9018047
• Molar Refractivity: 115.9633 cm^3
• Polarizability: 43.9347 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds