methyl 4-{1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 198195
• Molecular Formular: C25H31N3O6
• Molecular Mass: 469.53014
• Monoisotopic Mass: 469.22128573
• SMILES: C1(=C(C(=O)N(C1c1c(OC)cccc1)CCCN(C)C)O)C(=O)c1c(c([nH]c1C)C(=O)OC)C
• Canonical SMILES: COc1ccccc1C1N(CCCN(C)C)C(=O)C(=C1C(=O)c1c(C)[nH]c(c1C)C(=O)OC)O
• InChI: InChI=1S/C25H31N3O6/c1-14-18(15(2)26-20(14)25(32)34-6)22(29)19-21(16-10-7-8-11-17(16)33-5)28(24(31)23(19)30)13-9-12-27(3)4/h7-8,10-11,21,26,30H,9,12-13H2,1-6H3
• InChIKey: VZBYROZUDKATKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-{1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrole-3-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

Database IDs

• PubChem SID: 164254105
• PubChem CID: 5932544

CALCULATED PROPERTIES

• Acid pKa: 6.9093204
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0528995
• LogD (pH = 7.4): 0.09948406
• Log P: 0.11699734
• Molar Refractivity: 130.3606 cm^3
• Polarizability: 48.99085 Å^3
• Polar Surface Area: 112.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds