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

• ChemBase ID: 191501
• Molecular Formular: C29H38N2O6
• Molecular Mass: 510.62182
• Monoisotopic Mass: 510.27298695
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCCN(C)C)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCCN(C)C)C(=O)C(=C1C(=O)c1ccc(cc1C)OCC(C)C)O
• InChI: InChI=1S/C29H38N2O6/c1-18(2)17-37-21-10-11-22(19(3)15-21)27(32)25-26(20-9-12-23(35-6)24(16-20)36-7)31(29(34)28(25)33)14-8-13-30(4)5/h9-12,15-16,18,26,33H,8,13-14,17H2,1-7H3
• InChIKey: HSSYJKAULNOMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247411
• PubChem CID: 5917905

CALCULATED PROPERTIES

• Acid pKa: 6.8438478
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.674792
• LogD (pH = 7.4): 1.7803355
• Log P: 1.7873617
• Molar Refractivity: 145.2199 cm^3
• Polarizability: 55.617165 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds