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

• ChemBase ID: 192251
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCCN(C)C
• InChI: InChI=1S/C23H27N3O4/c1-15-13-16(8-9-18(15)30-4)21(27)19-20(17-7-5-10-24-14-17)26(23(29)22(19)28)12-6-11-25(2)3/h5,7-10,13-14,20,28H,6,11-12H2,1-4H3
• InChIKey: TUBIFZFDGUOPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248161
• PubChem CID: 5768298

CALCULATED PROPERTIES

• Acid pKa: 6.8861146
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5378212
• LogD (pH = 7.4): -0.34185082
• Log P: -0.32793012
• Molar Refractivity: 116.3924 cm^3
• Polarizability: 44.15672 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds