About (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine
(E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine (PubChem CID 177226836) has the molecular formula C30H37FN4O
and a molecular weight of 488.65 g/mol. Its IUPAC name is (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine.
Molecular Properties
| Compound Name | (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine |
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| PubChem CID | 177226836 |
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| Molecular Formula | C30H37FN4O |
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| Molecular Weight | 488.65 g/mol |
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| Exact Mass | 488.30 |
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| IUPAC Name | (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine |
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| SMILES | COc1ccc2ncc(F)c(CCN3CCC(C(/C=C(\C)c4ccc(C)cc4)=N\C(C)C)CC3)c2n1 |
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| InChI | InChI=1S/C30H37FN4O/c1-20(2)33-28(18-22(4)23-8-6-21(3)7-9-23)24-12-15-35(16-13-24)17-14-25-26(31)19-32-27-10-11-29(36-5)34-30(25)27/h6-11,18-20,24H,12-17H2,1-5H3/b22-18+,33-28- |
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| InChIKey | DOBCFRVKGKNMDX-WMZYUIEISA-N |
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| XLogP | 6.29 |
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| TPSA | 50.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.65 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine?
The IUPAC name of (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine (CID 177226836) is (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine.
What is the SMILES notation for (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine?
The canonical SMILES for (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine is COc1ccc2ncc(F)c(CCN3CCC(C(/C=C(\C)c4ccc(C)cc4)=N\C(C)C)CC3)c2n1.
What is the InChIKey of (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine?
The InChIKey is DOBCFRVKGKNMDX-WMZYUIEISA-N. The full InChI is InChI=1S/C30H37FN4O/c1-20(2)33-28(18-22(4)23-8-6-21(3)7-9-23)24-12-15-35(16-13-24)17-14-25-26(31)19-32-27-10-11-29(36-5)34-30(25)27/h6-11,18-20,24H,12-17H2,1-5H3/b22-18+,33-28-.
What are the key properties of (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine?
(E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine has a molecular weight of 488.65 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-3-(4-methylphenyl)-N-propan-2-ylbut-2-en-1-imine is sourced from PubChem (CID 177226836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).