2-[2-(4-methoxyphenyl)ethyl]-1-oxo-N-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225647
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)NC(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15(2)23-21(25)20-14-24(22(26)19-7-5-4-6-18(19)20)13-12-16-8-10-17(27-3)11-9-16/h4-11,14-15H,12-13H2,1-3H3,(H,23,25)
• InChIKey: MYKRXGYOUFPMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)ethyl]-1-oxo-N-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-isopropyl-2-[2-(4-methoxyphenyl)ethyl]-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281557
• PubChem CID: 71753427

CALCULATED PROPERTIES

• Acid pKa: 15.133462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0845299
• LogD (pH = 7.4): 3.0845718
• Log P: 3.0845726
• Molar Refractivity: 106.0488 cm^3
• Polarizability: 40.30511 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds