About [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone
[(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone (PubChem CID 142015454) has the molecular formula C30H30FN3OS
and a molecular weight of 499.66 g/mol. Its IUPAC name is [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone.
Molecular Properties
| Compound Name | [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone |
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| PubChem CID | 142015454 |
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| Molecular Formula | C30H30FN3OS |
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| Molecular Weight | 499.66 g/mol |
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| Exact Mass | 499.21 |
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| IUPAC Name | [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone |
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| SMILES | O=C(c1cccc2cccnc12)N1CC(CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1 |
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| InChI | InChI=1S/C30H30FN3OS/c31-26-8-6-21(7-9-26)22-10-14-33(15-11-22)17-25-18-34(19-28(25)24-12-16-36-20-24)30(35)27-5-1-3-23-4-2-13-32-29(23)27/h1-9,12-13,16,20,22,25,28H,10-11,14-15,17-19H2/t25?,28-/m0/s1 |
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| InChIKey | XSLSQAILHMWHFX-NMXAJACMSA-N |
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| XLogP | 6.17 |
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| TPSA | 36.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 499.66 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone?
The IUPAC name of [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone (CID 142015454) is [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone.
What is the SMILES notation for [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone?
The canonical SMILES for [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone is O=C(c1cccc2cccnc12)N1CC(CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1.
What is the InChIKey of [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone?
The InChIKey is XSLSQAILHMWHFX-NMXAJACMSA-N. The full InChI is InChI=1S/C30H30FN3OS/c31-26-8-6-21(7-9-26)22-10-14-33(15-11-22)17-25-18-34(19-28(25)24-12-16-36-20-24)30(35)27-5-1-3-23-4-2-13-32-29(23)27/h1-9,12-13,16,20,22,25,28H,10-11,14-15,17-19H2/t25?,28-/m0/s1.
What are the key properties of [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone?
[(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone has a molecular weight of 499.66 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone is sourced from PubChem (CID 142015454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).