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

• ChemBase ID: 226110
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)cn(c(=O)c2c1cccc2)CC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCc3c(C2)cccc3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C23H24N2O2/c1-16(2)13-25-15-21(19-9-5-6-10-20(19)22(25)26)23(27)24-12-11-17-7-3-4-8-18(17)14-24/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: JHCYUCQNXJHWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-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-(2-methylpropyl)isoquinolin-1-one

Database IDs

• PubChem SID: 164282020
• PubChem CID: 71692087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.688031
• LogD (pH = 7.4): 3.688067
• Log P: 3.6880672
• Molar Refractivity: 107.6137 cm^3
• Polarizability: 40.744484 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds