4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide

C46H57Cl2IN8O3 — CID 159305581

About 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide (PubChem CID 159305581) has the molecular formula C46H57Cl2IN8O3 and a molecular weight of 967.82 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide.

Molecular Properties

• Compound Name: 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide
• PubChem CID: 159305581
• Molecular Formula: C46H57Cl2IN8O3
• Molecular Weight: 967.82 g/mol
• Exact Mass: 966.30
• IUPAC Name: 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide
• SMILES: Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccccc3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.I
• InChI: InChI=1S/C28H34ClN5O.C18H22ClN3O2.HI/c1-22-23(21-31-12-14-33(15-13-31)26-11-7-6-10-25(26)29)20-27(30(22)2)28(35)34-18-16-32(17-19-34)24-8-4-3-5-9-24;1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;/h3-11,20H,12-19,21H2,1-2H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);1H
• InChIKey: UWTCTIDWFCWCKV-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 83.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.82
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide?

The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide (CID 159305581) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide.

What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide?

The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide is Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccccc3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.I.

What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide?

The InChIKey is UWTCTIDWFCWCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O.C18H22ClN3O2.HI/c1-22-23(21-31-12-14-33(15-13-31)26-11-7-6-10-25(26)29)20-27(30(22)2)28(35)34-18-16-32(17-19-34)24-8-4-3-5-9-24;1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;/h3-11,20H,12-19,21H2,1-2H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);1H.

What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide?

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide has a molecular weight of 967.82 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;hydroiodide is sourced from PubChem (CID 159305581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).