About (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
(3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (PubChem CID 54584059) has the molecular formula C35H39ClN4O
and a molecular weight of 567.18 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone |
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| PubChem CID | 54584059 |
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| Molecular Formula | C35H39ClN4O |
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| Molecular Weight | 567.18 g/mol |
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| Exact Mass | 566.28 |
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| IUPAC Name | (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone |
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| SMILES | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(Cl)c2)CC1 |
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| InChI | InChI=1S/C35H39ClN4O/c1-25-37-32-12-5-6-13-33(32)40(25)31-23-29-14-15-30(24-31)39(29)21-18-35(27-9-3-2-4-10-27)16-19-38(20-17-35)34(41)26-8-7-11-28(36)22-26/h2-13,22,29-31H,14-21,23-24H2,1H3 |
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| InChIKey | VWICMIXPVPBSFH-UHFFFAOYSA-N |
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| XLogP | 7.43 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.18 |
| LogP ≤ 5 | 7.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (CID 54584059) is (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
The InChIKey is VWICMIXPVPBSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN4O/c1-25-37-32-12-5-6-13-33(32)40(25)31-23-29-14-15-30(24-31)39(29)21-18-35(27-9-3-2-4-10-27)16-19-38(20-17-35)34(41)26-8-7-11-28(36)22-26/h2-13,22,29-31H,14-21,23-24H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?
(3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone has a molecular weight of 567.18 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 54584059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).