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

• ChemBase ID: 196123
• Molecular Formular: C26H33N3O7
• Molecular Mass: 499.55612
• Monoisotopic Mass: 499.23185041
• SMILES: C1(=C(C(=O)N(C1c1c(c(OC)ccc1)OC)CCCN(C)C)O)C(=O)c1c(c([nH]c1C)C(=O)OC)C
• Canonical SMILES: COc1cccc(c1OC)C1N(CCCN(C)C)C(=O)C(=C1C(=O)c1c(C)[nH]c(c1C)C(=O)OC)O
• InChI: InChI=1S/C26H33N3O7/c1-14-18(15(2)27-20(14)26(33)36-7)22(30)19-21(16-10-8-11-17(34-5)24(16)35-6)29(25(32)23(19)31)13-9-12-28(3)4/h8,10-11,21,27,31H,9,12-13H2,1-7H3
• InChIKey: NUUHMUZAWNBHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252033
• PubChem CID: 6062618

CALCULATED PROPERTIES

• Acid pKa: 6.831127
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2085707
• LogD (pH = 7.4): -0.11232842
• Log P: -0.1074369
• Molar Refractivity: 136.8238 cm^3
• Polarizability: 51.530003 Å^3
• Polar Surface Area: 121.4 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds