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

• ChemBase ID: 192515
• Molecular Formular: C26H32N2O7
• Molecular Mass: 484.54148
• Monoisotopic Mass: 484.22095137
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCN(C)C)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1=C(O)C(=O)N(C1c1cc(OC)c(c(c1)OC)OC)CCN(C)C
• InChI: InChI=1S/C26H32N2O7/c1-15-12-17(32-4)8-9-18(15)23(29)21-22(28(11-10-27(2)3)26(31)24(21)30)16-13-19(33-5)25(35-7)20(14-16)34-6/h8-9,12-14,22,30H,10-11H2,1-7H3
• InChIKey: MQZDXEYJKUDSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248425
• PubChem CID: 5768066

CALCULATED PROPERTIES

• Acid pKa: 6.7390327
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.101813704
• LogD (pH = 7.4): 0.9318896
• Log P: 0.9072237
• Molar Refractivity: 133.0735 cm^3
• Polarizability: 50.796146 Å^3
• Polar Surface Area: 97.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds