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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;hydroiodide

C58H69Cl2IN12O3 — CID 161485679

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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;hydroiodide (PubChem CID 161485679) has the molecular formula C58H69Cl2IN12O3 and a molecular weight of 1180.08 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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;hydroiodide
• PubChem CID: 161485679
• Molecular Formula: C58H69Cl2IN12O3
• Molecular Weight: 1180.08 g/mol
• Exact Mass: 1178.40
• 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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;hydroiodide
• SMILES: Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.I.[C-]#[N+]c1cccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)c1.[C-]#[N+]c1cccc(N2CCNCC2)c1
• InChI: InChI=1S/C29H33ClN6O.C18H22ClN3O2.C11H13N3.HI/c1-22-23(21-33-11-13-35(14-12-33)27-10-5-4-9-26(27)30)19-28(32(22)3)29(37)36-17-15-34(16-18-36)25-8-6-7-24(20-25)31-2;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;1-12-10-3-2-4-11(9-10)14-7-5-13-6-8-14;/h4-10,19-20H,11-18,21H2,1,3H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);2-4,9,13H,5-8H2;1H
• InChIKey: YQUKESXBVGGKTK-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 107.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.08
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;hydroiodide (CID 161485679) 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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;hydroiodide is Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.I.[C-]#[N+]c1cccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)c1.[C-]#[N+]c1cccc(N2CCNCC2)c1.

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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;hydroiodide?

The InChIKey is YQUKESXBVGGKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O.C18H22ClN3O2.C11H13N3.HI/c1-22-23(21-33-11-13-35(14-12-33)27-10-5-4-9-26(27)30)19-28(32(22)3)29(37)36-17-15-34(16-18-36)25-8-6-7-24(20-25)31-2;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;1-12-10-3-2-4-11(9-10)14-7-5-13-6-8-14;/h4-10,19-20H,11-18,21H2,1,3H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);2-4,9,13H,5-8H2;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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;hydroiodide has a molecular weight of 1180.08 g/mol, XLogP of 10.09, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-(3-isocyanophenyl)piperazin-1-yl]methanone;1-(3-isocyanophenyl)piperazine;hydroiodide is sourced from PubChem (CID 161485679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).