5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 3374
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: Cc1cccc2c1CCNC2=O
• Canonical SMILES: O=C1NCCc2c1cccc2C
• InChI: InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
• InChIKey: RLLZPXDJYADIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-methyl-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 3,4-Dihydro-5-Methyl-Isoquinolinone

Database IDs

• PubChem SID: 160966815; 46507396
• PubChem CID: 148140

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.845404
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6008717
• LogD (pH = 7.4): 1.600872
• Log P: 1.600872
• Molar Refractivity: 48.3839 cm^3
• Polarizability: 17.873075 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -2.33
• Solubility (Water): 7.53e-01 g/l

DETAILS

DrugBank - DB03722

Drug information: experimental