About 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone (PubChem CID 95786179) has the molecular formula C23H36N6O2
and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone.
Molecular Properties
| Compound Name | 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone |
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| PubChem CID | 95786179 |
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| Molecular Formula | C23H36N6O2 |
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| Molecular Weight | 428.58 g/mol |
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| Exact Mass | 428.29 |
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| IUPAC Name | 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone |
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| SMILES | C#CCN1CCN(C(=O)CN2CCN(CC(=O)N3CCN(CC#C)CC3)[C@@H](C)C2)CC1 |
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| InChI | InChI=1S/C23H36N6O2/c1-4-6-24-8-13-27(14-9-24)22(30)19-26-12-17-29(21(3)18-26)20-23(31)28-15-10-25(7-5-2)11-16-28/h1-2,21H,6-20H2,3H3/t21-/m0/s1 |
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| InChIKey | GNJSNGOUFQNYMB-NRFANRHFSA-N |
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| XLogP | -1.45 |
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| TPSA | 53.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 428.58 |
| LogP ≤ 5 | -1.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone (CID 95786179) is 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone is C#CCN1CCN(C(=O)CN2CCN(CC(=O)N3CCN(CC#C)CC3)[C@@H](C)C2)CC1.
What is the InChIKey of 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone?
The InChIKey is GNJSNGOUFQNYMB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-4-6-24-8-13-27(14-9-24)22(30)19-26-12-17-29(21(3)18-26)20-23(31)28-15-10-25(7-5-2)11-16-28/h1-2,21H,6-20H2,3H3/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone?
2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone has a molecular weight of 428.58 g/mol, XLogP of -1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone is sourced from PubChem (CID 95786179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).