methyl 2-{[1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinolin-4-yl]formamido}acetate

• ChemBase ID: 226742
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ncccc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(Cc2ccccn2)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H17N3O4/c1-26-17(23)10-21-18(24)16-12-22(11-13-6-4-5-9-20-13)19(25)15-8-3-2-7-14(15)16/h2-9,12H,10-11H2,1H3,(H,21,24)
• InChIKey: GCIBBXMBQUOTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-oxo-2-(pyridin-2-ylmethyl)-1,2-dihydroisoquinolin-4-yl]formamido}acetate
• IUPAC Traditional name: methyl 2-{[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-4-yl]formamido}acetate

Database IDs

• PubChem SID: 164282652
• PubChem CID: 71753895

CALCULATED PROPERTIES

• Acid pKa: 12.233381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65062
• LogD (pH = 7.4): 0.66764885
• Log P: 0.6678764
• Molar Refractivity: 93.8378 cm^3
• Polarizability: 35.84291 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds