About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone (PubChem CID 153300010) has the molecular formula C28H31ClN6O
and a molecular weight of 503.05 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone |
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| PubChem CID | 153300010 |
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| Molecular Formula | C28H31ClN6O |
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| Molecular Weight | 503.05 g/mol |
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| Exact Mass | 502.22 |
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| IUPAC Name | [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone |
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| SMILES | [C-]#[N+]c1cccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)cn3C)CC2)c1 |
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| InChI | InChI=1S/C28H31ClN6O/c1-30-23-6-5-7-24(19-23)33-14-16-35(17-15-33)28(36)27-18-22(20-31(27)2)21-32-10-12-34(13-11-32)26-9-4-3-8-25(26)29/h3-9,18-20H,10-17,21H2,2H3 |
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| InChIKey | WXTBBSDDKLUYEI-UHFFFAOYSA-N |
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| XLogP | 4.51 |
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| TPSA | 39.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.05 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone (CID 153300010) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone is [C-]#[N+]c1cccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)cn3C)CC2)c1.
What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone?
The InChIKey is WXTBBSDDKLUYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O/c1-30-23-6-5-7-24(19-23)33-14-16-35(17-15-33)28(36)27-18-22(20-31(27)2)21-32-10-12-34(13-11-32)26-9-4-3-8-25(26)29/h3-9,18-20H,10-17,21H2,2H3.
What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone?
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone has a molecular weight of 503.05 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 153300010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).