About [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate
[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate (PubChem CID 175108222) has the molecular formula C27H31Cl2N5O4S
and a molecular weight of 592.55 g/mol. Its IUPAC name is [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate.
Molecular Properties
| Compound Name | [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate |
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| PubChem CID | 175108222 |
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| Molecular Formula | C27H31Cl2N5O4S |
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| Molecular Weight | 592.55 g/mol |
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| Exact Mass | 591.15 |
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| IUPAC Name | [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate |
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| SMILES | CS(=O)(=O)OC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1 |
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| InChI | InChI=1S/C27H31Cl2N5O4S/c1-39(35,36)38-23-4-8-33(9-5-23)18-19-12-25(20-14-21(28)16-22(29)15-20)32-27(13-19)37-24-2-3-26(31-17-24)34-10-6-30-7-11-34/h2-3,12-17,23,30H,4-11,18H2,1H3 |
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| InChIKey | SSKNQWJXQZOKKE-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 96.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 592.55 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate (CID 175108222) is [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate is CS(=O)(=O)OC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate?
The InChIKey is SSKNQWJXQZOKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4S/c1-39(35,36)38-23-4-8-33(9-5-23)18-19-12-25(20-14-21(28)16-22(29)15-20)32-27(13-19)37-24-2-3-26(31-17-24)34-10-6-30-7-11-34/h2-3,12-17,23,30H,4-11,18H2,1H3.
What are the key properties of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate?
[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate has a molecular weight of 592.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 175108222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).