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

• ChemBase ID: 192158
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCN(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)CCN(C)C
• InChI: InChI=1S/C25H30N2O6/c1-15-13-17(8-9-18(15)31-4)23(28)21-22(16-7-10-19(32-5)20(14-16)33-6)27(12-11-26(2)3)25(30)24(21)29/h7-10,13-14,22,29H,11-12H2,1-6H3
• InChIKey: QNRATWNBNFUAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248068
• PubChem CID: 5768330

CALCULATED PROPERTIES

• Acid pKa: 6.8066087
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.05815612
• LogD (pH = 7.4): 1.1478603
• Log P: 1.1089817
• Molar Refractivity: 126.6103 cm^3
• Polarizability: 48.26169 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds