About 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole
2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole (PubChem CID 44573097) has the molecular formula C32H38N6
and a molecular weight of 506.70 g/mol. Its IUPAC name is 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole.
Molecular Properties
| Compound Name | 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole |
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| PubChem CID | 44573097 |
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| Molecular Formula | C32H38N6 |
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| Molecular Weight | 506.70 g/mol |
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| Exact Mass | 506.32 |
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| IUPAC Name | 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole |
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| SMILES | Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(c2ncccn2)CC1 |
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| InChI | InChI=1S/C32H38N6/c1-24-35-29-10-5-6-11-30(29)38(24)28-22-26-12-13-27(23-28)37(26)21-16-32(25-8-3-2-4-9-25)14-19-36(20-15-32)31-33-17-7-18-34-31/h2-11,17-18,26-28H,12-16,19-23H2,1H3/t26-,27+,28? |
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| InChIKey | DTXCHAZBXSLREA-FITHBNAOSA-N |
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| XLogP | 5.93 |
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| TPSA | 50.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 506.70 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole?
The IUPAC name of 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole (CID 44573097) is 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole?
The canonical SMILES for 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(c2ncccn2)CC1.
What is the InChIKey of 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole?
The InChIKey is DTXCHAZBXSLREA-FITHBNAOSA-N. The full InChI is InChI=1S/C32H38N6/c1-24-35-29-10-5-6-11-30(29)38(24)28-22-26-12-13-27(23-28)37(26)21-16-32(25-8-3-2-4-9-25)14-19-36(20-15-32)31-33-17-7-18-34-31/h2-11,17-18,26-28H,12-16,19-23H2,1H3/t26-,27+,28?.
What are the key properties of 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole?
2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole has a molecular weight of 506.70 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1R,5S)-8-[2-(4-phenyl-1-pyrimidin-2-ylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazole is sourced from PubChem (CID 44573097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).