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

• ChemBase ID: 192751
• Molecular Formular: C26H32N2O6
• Molecular Mass: 468.54208
• Monoisotopic Mass: 468.22603675
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1ccc(c(c1)OC)OC)CCCN(C)C
• InChI: InChI=1S/C26H32N2O6/c1-16-14-18(9-10-19(16)32-4)24(29)22-23(17-8-11-20(33-5)21(15-17)34-6)28(26(31)25(22)30)13-7-12-27(2)3/h8-11,14-15,23,30H,7,12-13H2,1-6H3
• InChIKey: POENTLPUUYNABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248661
• PubChem CID: 5735109

CALCULATED PROPERTIES

• Acid pKa: 6.8912077
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.57072854
• LogD (pH = 7.4): 0.5688544
• Log P: 0.5834869
• Molar Refractivity: 131.4757 cm^3
• Polarizability: 50.099815 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds