ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate

C21H26N3O4+ — CID 7616132

IUPACethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CC[NH+](C)CC2)c1-c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)16-14(2)22-18(17(16)15-8-6-5-7-9-15)19(25)20(26)24-12-10-23(3)11-13-24/h5-9,22H,4,10-13H2,1-3H3/p+1
InChIKeyRVQLGEBDHYTSEX-UHFFFAOYSA-O
MW384.46 g/mol
LogP0.71
Rot. Bonds5

About ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate

ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 7616132) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate
PubChem CID7616132
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Nameethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CC[NH+](C)CC2)c1-c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)16-14(2)22-18(17(16)15-8-6-5-7-9-15)19(25)20(26)24-12-10-23(3)11-13-24/h5-9,22H,4,10-13H2,1-3H3/p+1
InChIKeyRVQLGEBDHYTSEX-UHFFFAOYSA-O
XLogP0.71
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 30773676
ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616296
ethyl 5-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616300
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 4-(4-fluorophenyl)-5-[2-(4-hydroxypiperidin-1-yl)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616407
ethyl 5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616636
ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616525
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616256
ethyl 5-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616173
ethyl 5-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616284
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate (CID 7616132) is ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CC[NH+](C)CC2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is RVQLGEBDHYTSEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-4-28-21(27)16-14(2)22-18(17(16)15-8-6-5-7-9-15)19(25)20(26)24-12-10-23(3)11-13-24/h5-9,22H,4,10-13H2,1-3H3/p+1.
What are the key properties of ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate?
ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).