About 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid
5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 86720830) has the molecular formula C27H30N4O5
and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid.
Molecular Properties
| Compound Name | 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid |
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| PubChem CID | 86720830 |
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| Molecular Formula | C27H30N4O5 |
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| Molecular Weight | 490.56 g/mol |
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| Exact Mass | 490.22 |
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| IUPAC Name | 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid |
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| SMILES | Cn1nc(C(=O)O)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1 |
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| InChI | InChI=1S/C27H30N4O5/c1-30-21(15-23(29-30)26(32)33)17-35-22-9-5-8-20(14-22)25(19-6-3-2-4-7-19)28-27(34)36-24-16-31-12-10-18(24)11-13-31/h2-9,14-15,18,24-25H,10-13,16-17H2,1H3,(H,28,34)(H,32,33)/t24-,25-/m0/s1 |
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| InChIKey | MNOKODMLZOKTKP-DQEYMECFSA-N |
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| XLogP | 3.61 |
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| TPSA | 105.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 490.56 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid (CID 86720830) is 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1.
What is the InChIKey of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is MNOKODMLZOKTKP-DQEYMECFSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-30-21(15-23(29-30)26(32)33)17-35-22-9-5-8-20(14-22)25(19-6-3-2-4-7-19)28-27(34)36-24-16-31-12-10-18(24)11-13-31/h2-9,14-15,18,24-25H,10-13,16-17H2,1H3,(H,28,34)(H,32,33)/t24-,25-/m0/s1.
What are the key properties of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid?
5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 490.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 86720830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).