About 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 66732932) has the molecular formula C22H29N5O4
and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid |
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| PubChem CID | 66732932 |
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| Molecular Formula | C22H29N5O4 |
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| Molecular Weight | 427.51 g/mol |
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| Exact Mass | 427.22 |
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| IUPAC Name | 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid |
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| SMILES | CCn1nc(C)c2c(NC3CCC(C(=O)O)CC3)c(C3=NOC4(C3)CC(O)C4)cnc21 |
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| InChI | InChI=1S/C22H29N5O4/c1-3-27-20-18(12(2)25-27)19(24-14-6-4-13(5-7-14)21(29)30)16(11-23-20)17-10-22(31-26-17)8-15(28)9-22/h11,13-15,28H,3-10H2,1-2H3,(H,23,24)(H,29,30) |
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| InChIKey | UFHRLQXLDNCYQN-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 121.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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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 | 427.51 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 66732932) is 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid is CCn1nc(C)c2c(NC3CCC(C(=O)O)CC3)c(C3=NOC4(C3)CC(O)C4)cnc21.
What is the InChIKey of 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UFHRLQXLDNCYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-3-27-20-18(12(2)25-27)19(24-14-6-4-13(5-7-14)21(29)30)16(11-23-20)17-10-22(31-26-17)8-15(28)9-22/h11,13-15,28H,3-10H2,1-2H3,(H,23,24)(H,29,30).
What are the key properties of 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 427.51 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66732932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).