1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192526
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCN(C)C)O)C(=O)c1cc(c(OCC(C)C)cc1)C
• Canonical SMILES: CC(COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCN(C)C)C
• InChI: InChI=1S/C25H31N3O4/c1-16(2)15-32-20-9-8-18(13-17(20)3)23(29)21-22(19-7-6-10-26-14-19)28(12-11-27(4)5)25(31)24(21)30/h6-10,13-14,16,22,30H,11-12,15H2,1-5H3
• InChIKey: JFMVFDLMKNRJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-3-yl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164248436
• PubChem CID: 5734513

CALCULATED PROPERTIES

• Acid pKa: 6.751132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33244628
• LogD (pH = 7.4): 1.4352461
• Log P: 1.407623
• Molar Refractivity: 125.2712 cm^3
• Polarizability: 47.83682 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds