About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71697463) has the molecular formula C41H39FN4O5
and a molecular weight of 686.78 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide |
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| PubChem CID | 71697463 |
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| Molecular Formula | C41H39FN4O5 |
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| Molecular Weight | 686.78 g/mol |
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| Exact Mass | 686.29 |
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| IUPAC Name | N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide |
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| SMILES | COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)cc1 |
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| InChI | InChI=1S/C41H39FN4O5/c1-48-29-14-11-27(12-15-29)35-24-31(30-9-4-5-10-34(30)45-35)41(47)44-28-13-16-38(33(42)23-28)51-37-17-18-43-36-26-40(39(49-2)25-32(36)37)50-22-8-21-46-19-6-3-7-20-46/h4-5,9-18,23-26H,3,6-8,19-22H2,1-2H3,(H,44,47) |
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| InChIKey | AINVSYIOEHAUFN-UHFFFAOYSA-N |
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| XLogP | 8.91 |
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| TPSA | 95.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 686.78 |
| LogP ≤ 5 | 8.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 71697463) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is AINVSYIOEHAUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN4O5/c1-48-29-14-11-27(12-15-29)35-24-31(30-9-4-5-10-34(30)45-35)41(47)44-28-13-16-38(33(42)23-28)51-37-17-18-43-36-26-40(39(49-2)25-32(36)37)50-22-8-21-46-19-6-3-7-20-46/h4-5,9-18,23-26H,3,6-8,19-22H2,1-2H3,(H,44,47).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 686.78 g/mol, XLogP of 8.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).