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

• ChemBase ID: 192764
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCN(C)C
• InChI: InChI=1S/C22H25N3O4/c1-14-12-15(7-8-17(14)29-4)20(26)18-19(16-6-5-9-23-13-16)25(11-10-24(2)3)22(28)21(18)27/h5-9,12-13,19,27H,10-11H2,1-4H3
• InChIKey: NROOYYLBVBOKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248674
• PubChem CID: 5768334

CALCULATED PROPERTIES

• Acid pKa: 6.7980976
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.91011035
• LogD (pH = 7.4): 0.23202592
• Log P: 0.19445644
• Molar Refractivity: 111.527 cm^3
• Polarizability: 42.31737 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds