About [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
[4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 167236754) has the molecular formula C22H26ClN5O3
and a molecular weight of 443.94 g/mol. Its IUPAC name is [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone.
Molecular Properties
| Compound Name | [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone |
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| PubChem CID | 167236754 |
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| Molecular Formula | C22H26ClN5O3 |
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| Molecular Weight | 443.94 g/mol |
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| Exact Mass | 443.17 |
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| IUPAC Name | [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone |
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| SMILES | CCNc1nc2cc(Cl)c(C#CCO)cc2nc1N1CCN(C(=O)[C@H]2CCCO2)CC1 |
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| InChI | InChI=1S/C22H26ClN5O3/c1-2-24-20-21(26-17-13-15(5-3-11-29)16(23)14-18(17)25-20)27-7-9-28(10-8-27)22(30)19-6-4-12-31-19/h13-14,19,29H,2,4,6-12H2,1H3,(H,24,25)/t19-/m1/s1 |
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| InChIKey | OFYQFBXDONLVSF-LJQANCHMSA-N |
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| XLogP | 1.89 |
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| TPSA | 90.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 443.94 |
| LogP ≤ 5 | 1.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 167236754) is [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone is CCNc1nc2cc(Cl)c(C#CCO)cc2nc1N1CCN(C(=O)[C@H]2CCCO2)CC1.
What is the InChIKey of [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is OFYQFBXDONLVSF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-2-24-20-21(26-17-13-15(5-3-11-29)16(23)14-18(17)25-20)27-7-9-28(10-8-27)22(30)19-6-4-12-31-19/h13-14,19,29H,2,4,6-12H2,1H3,(H,24,25)/t19-/m1/s1.
What are the key properties of [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
[4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 443.94 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-3-(ethylamino)-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 167236754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).