2-methyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 224624
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)cn(c(=O)c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H18N2O2/c1-21-13-18(16-8-4-5-9-17(16)19(21)23)20(24)22-11-10-14-6-2-3-7-15(14)12-22/h2-9,13H,10-12H2,1H3
• InChIKey: CLPIXQVVDLSDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylisoquinolin-1-one

Database IDs

• PubChem SID: 164280534
• PubChem CID: 24017417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4437277
• LogD (pH = 7.4): 2.4437637
• Log P: 2.4437642
• Molar Refractivity: 93.8695 cm^3
• Polarizability: 35.214188 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds