About 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole
1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole (PubChem CID 44573253) has the molecular formula C33H40N4O
and a molecular weight of 508.71 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole.
Molecular Properties
| Compound Name | 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole |
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| PubChem CID | 44573253 |
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| Molecular Formula | C33H40N4O |
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| Molecular Weight | 508.71 g/mol |
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| Exact Mass | 508.32 |
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| IUPAC Name | 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole |
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| SMILES | Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ccco2)CC1 |
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| InChI | InChI=1S/C33H40N4O/c1-25-34-31-11-5-6-12-32(31)37(25)29-22-27-13-14-28(23-29)36(27)20-17-33(26-8-3-2-4-9-26)15-18-35(19-16-33)24-30-10-7-21-38-30/h2-12,21,27-29H,13-20,22-24H2,1H3/t27-,28+,29? |
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| InChIKey | XPNIFODGUNFQET-ULJKERAFSA-N |
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| XLogP | 6.73 |
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| TPSA | 37.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.71 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The IUPAC name of 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole (CID 44573253) is 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The canonical SMILES for 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ccco2)CC1.
What is the InChIKey of 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
The InChIKey is XPNIFODGUNFQET-ULJKERAFSA-N. The full InChI is InChI=1S/C33H40N4O/c1-25-34-31-11-5-6-12-32(31)37(25)29-22-27-13-14-28(23-29)36(27)20-17-33(26-8-3-2-4-9-26)15-18-35(19-16-33)24-30-10-7-21-38-30/h2-12,21,27-29H,13-20,22-24H2,1H3/t27-,28+,29?.
What are the key properties of 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole?
1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole has a molecular weight of 508.71 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-[2-[1-(furan-2-ylmethyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzimidazole is sourced from PubChem (CID 44573253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).