About [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 170084884) has the molecular formula C24H24N4O3S
and a molecular weight of 448.55 g/mol. Its IUPAC name is [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.
Molecular Properties
| Compound Name | [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone |
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| PubChem CID | 170084884 |
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| Molecular Formula | C24H24N4O3S |
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| Molecular Weight | 448.55 g/mol |
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| Exact Mass | 448.16 |
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| IUPAC Name | [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone |
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| SMILES | CSCn1nc(-c2coc3ccccc23)c2cnc(C(=O)N3C4CC[C@@H]3CC(O)C4)cc21 |
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| InChI | InChI=1S/C24H24N4O3S/c1-32-13-27-21-10-20(24(30)28-14-6-7-15(28)9-16(29)8-14)25-11-18(21)23(26-27)19-12-31-22-5-3-2-4-17(19)22/h2-5,10-12,14-16,29H,6-9,13H2,1H3/t14-,15?,16?/m1/s1 |
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| InChIKey | NTBRQZWTMZDFCK-QQFBHYJXSA-N |
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| XLogP | 4.29 |
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| TPSA | 84.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 448.55 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 170084884) is [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is CSCn1nc(-c2coc3ccccc23)c2cnc(C(=O)N3C4CC[C@@H]3CC(O)C4)cc21.
What is the InChIKey of [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is NTBRQZWTMZDFCK-QQFBHYJXSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-32-13-27-21-10-20(24(30)28-14-6-7-15(28)9-16(29)8-14)25-11-18(21)23(26-27)19-12-31-22-5-3-2-4-17(19)22/h2-5,10-12,14-16,29H,6-9,13H2,1H3/t14-,15?,16?/m1/s1.
What are the key properties of [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 170084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).