About N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide
N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide (PubChem CID 44573255) has the molecular formula C33H45N5O
and a molecular weight of 527.76 g/mol. Its IUPAC name is N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide.
Molecular Properties
| Compound Name | N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide |
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| PubChem CID | 44573255 |
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| Molecular Formula | C33H45N5O |
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| Molecular Weight | 527.76 g/mol |
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| Exact Mass | 527.36 |
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| IUPAC Name | N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide |
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| SMILES | Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)NC(C)(C)C)CC1 |
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| InChI | InChI=1S/C33H45N5O/c1-24-34-29-12-8-9-13-30(29)38(24)28-22-26-14-15-27(23-28)37(26)21-18-33(25-10-6-5-7-11-25)16-19-36(20-17-33)31(39)35-32(2,3)4/h5-13,26-28H,14-23H2,1-4H3,(H,35,39)/t26-,27+,28? |
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| InChIKey | UGRIWINFSBETFP-FITHBNAOSA-N |
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| XLogP | 6.44 |
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| TPSA | 53.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.76 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide (CID 44573255) is N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide?
The InChIKey is UGRIWINFSBETFP-FITHBNAOSA-N. The full InChI is InChI=1S/C33H45N5O/c1-24-34-29-12-8-9-13-30(29)38(24)28-22-26-14-15-27(23-28)37(26)21-18-33(25-10-6-5-7-11-25)16-19-36(20-17-33)31(39)35-32(2,3)4/h5-13,26-28H,14-23H2,1-4H3,(H,35,39)/t26-,27+,28?.
What are the key properties of N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide?
N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide has a molecular weight of 527.76 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 44573255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).