About ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate
ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 143894793) has the molecular formula C29H33FN6O3
and a molecular weight of 532.62 g/mol. Its IUPAC name is ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate |
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| PubChem CID | 143894793 |
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| Molecular Formula | C29H33FN6O3 |
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| Molecular Weight | 532.62 g/mol |
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| Exact Mass | 532.26 |
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| IUPAC Name | ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate |
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| SMILES | [H]/N=C(\C=C/c1ncc(-c2cccc(N3CCC(C(=O)OCC)CC3)n2)[nH]1)N1CCOCC1c1cccc(F)c1 |
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| InChI | InChI=1S/C29H33FN6O3/c1-2-39-29(37)20-11-13-35(14-12-20)28-8-4-7-23(34-28)24-18-32-27(33-24)10-9-26(31)36-15-16-38-19-25(36)21-5-3-6-22(30)17-21/h3-10,17-18,20,25,31H,2,11-16,19H2,1H3,(H,32,33)/b10-9-,31-26+ |
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| InChIKey | ILHXAFVIMNBNKG-MGIMFBMASA-N |
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| XLogP | 4.45 |
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| TPSA | 107.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 532.62 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 143894793) is ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate is [H]/N=C(\C=C/c1ncc(-c2cccc(N3CCC(C(=O)OCC)CC3)n2)[nH]1)N1CCOCC1c1cccc(F)c1.
What is the InChIKey of ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is ILHXAFVIMNBNKG-MGIMFBMASA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-2-39-29(37)20-11-13-35(14-12-20)28-8-4-7-23(34-28)24-18-32-27(33-24)10-9-26(31)36-15-16-38-19-25(36)21-5-3-6-22(30)17-21/h3-10,17-18,20,25,31H,2,11-16,19H2,1H3,(H,32,33)/b10-9-,31-26+.
What are the key properties of ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 143894793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).