About 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride (PubChem CID 162661275) has the molecular formula C22H26ClN5O3
and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride.
Molecular Properties
| Compound Name | 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride |
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| PubChem CID | 162661275 |
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| Molecular Formula | C22H26ClN5O3 |
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| Molecular Weight | 443.94 g/mol |
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| Exact Mass | 443.17 |
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| IUPAC Name | 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride |
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| SMILES | Cl.O=C(NO)c1cnc(N2CCC3(CCN(Cc4coc5ccccc45)C3)CC2)nc1 |
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| InChI | InChI=1S/C22H25N5O3.ClH/c28-20(25-29)16-11-23-21(24-12-16)27-9-6-22(7-10-27)5-8-26(15-22)13-17-14-30-19-4-2-1-3-18(17)19;/h1-4,11-12,14,29H,5-10,13,15H2,(H,25,28);1H |
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| InChIKey | CVNUNETVTJOVJJ-UHFFFAOYSA-N |
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| XLogP | 3.26 |
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| TPSA | 94.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 443.94 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride (CID 162661275) is 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride is Cl.O=C(NO)c1cnc(N2CCC3(CCN(Cc4coc5ccccc45)C3)CC2)nc1.
What is the InChIKey of 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
The InChIKey is CVNUNETVTJOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.ClH/c28-20(25-29)16-11-23-21(24-12-16)27-9-6-22(7-10-27)5-8-26(15-22)13-17-14-30-19-4-2-1-3-18(17)19;/h1-4,11-12,14,29H,5-10,13,15H2,(H,25,28);1H.
What are the key properties of 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride has a molecular weight of 443.94 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 162661275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).