About [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone (PubChem CID 25132254) has the molecular formula C35H40N4O
and a molecular weight of 532.73 g/mol. Its IUPAC name is [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone |
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| PubChem CID | 25132254 |
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| Molecular Formula | C35H40N4O |
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| Molecular Weight | 532.73 g/mol |
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| Exact Mass | 532.32 |
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| IUPAC Name | [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone |
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| SMILES | Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1 |
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| InChI | InChI=1S/C35H40N4O/c1-26-36-32-14-8-9-15-33(32)39(26)31-24-29-16-17-30(25-31)38(29)23-20-35(28-12-6-3-7-13-28)18-21-37(22-19-35)34(40)27-10-4-2-5-11-27/h2-15,29-31H,16-25H2,1H3/t29-,30+,31? |
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| InChIKey | BMQGIPHCTZAMMW-BETPUDKTSA-N |
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| XLogP | 6.78 |
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| TPSA | 41.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.73 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone (CID 25132254) is [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The InChIKey is BMQGIPHCTZAMMW-BETPUDKTSA-N. The full InChI is InChI=1S/C35H40N4O/c1-26-36-32-14-8-9-15-33(32)39(26)31-24-29-16-17-30(25-31)38(29)23-20-35(28-12-6-3-7-13-28)18-21-37(22-19-35)34(40)27-10-4-2-5-11-27/h2-15,29-31H,16-25H2,1H3/t29-,30+,31?.
What are the key properties of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone has a molecular weight of 532.73 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 25132254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).