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

• ChemBase ID: 192493
• Molecular Formular: C26H33N3O4
• Molecular Mass: 451.55792
• Monoisotopic Mass: 451.24710655
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCCN(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)CCCN(C)C)C
• InChI: InChI=1S/C26H33N3O4/c1-17(2)16-33-21-10-9-19(14-18(21)3)24(30)22-23(20-8-6-11-27-15-20)29(26(32)25(22)31)13-7-12-28(4)5/h6,8-11,14-15,17,23,31H,7,12-13,16H2,1-5H3
• InChIKey: IGVGGIMMKPNZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248403
• PubChem CID: 5768400

CALCULATED PROPERTIES

• Acid pKa: 6.835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.29224366
• LogD (pH = 7.4): 0.86653626
• Log P: 0.872332
• Molar Refractivity: 130.1366 cm^3
• Polarizability: 49.67764 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds