About (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
(5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312891) has the molecular formula C26H27N5O3S
and a molecular weight of 489.60 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| PubChem CID | 58312891 |
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| Molecular Formula | C26H27N5O3S |
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| Molecular Weight | 489.60 g/mol |
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| Exact Mass | 489.18 |
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| IUPAC Name | (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione |
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| SMILES | COc1cccc2ccc(CNCC3CCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)CC3)nc12 |
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| InChI | InChI=1S/C26H27N5O3S/c1-34-22-4-2-3-18-5-6-20(29-25(18)22)16-27-15-17-8-11-31(12-9-17)26-28-10-7-19(30-26)13-23-21(32)14-24(33)35-23/h2-7,10,13,17,27H,8-9,11-12,14-16H2,1H3/b23-13- |
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| InChIKey | JWCSAVIELMBGEC-QRVIBDJDSA-N |
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| XLogP | 3.61 |
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| TPSA | 97.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 489.60 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312891) is (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is COc1cccc2ccc(CNCC3CCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)CC3)nc12.
What is the InChIKey of (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is JWCSAVIELMBGEC-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-34-22-4-2-3-18-5-6-20(29-25(18)22)16-27-15-17-8-11-31(12-9-17)26-28-10-7-19(30-26)13-23-21(32)14-24(33)35-23/h2-7,10,13,17,27H,8-9,11-12,14-16H2,1H3/b23-13-.
What are the key properties of (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 489.60 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[[(8-methoxyquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).