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

• ChemBase ID: 195520
• Molecular Formular: C23H28N4O5
• Molecular Mass: 440.49222
• Monoisotopic Mass: 440.20597002
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCCN(C)C)O)C(=O)c1c(c([nH]c1C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1[nH]c(c(c1C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCCN(C)C)C
• InChI: InChI=1S/C23H28N4O5/c1-13-16(14(2)25-18(13)23(31)32-5)20(28)17-19(15-8-6-9-24-12-15)27(22(30)21(17)29)11-7-10-26(3)4/h6,8-9,12,19,25,29H,7,10-11H2,1-5H3
• InChIKey: BVTCUCSVXXWDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251430
• PubChem CID: 5923238

CALCULATED PROPERTIES

• Acid pKa: 6.8244324
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1756184
• LogD (pH = 7.4): -1.0246514
• Log P: -1.0206432
• Molar Refractivity: 121.7405 cm^3
• Polarizability: 45.579655 Å^3
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds