About 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane
4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane (PubChem CID 144657639) has the molecular formula C26H37N5O2
and a molecular weight of 451.62 g/mol. Its IUPAC name is 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane.
Molecular Properties
| Compound Name | 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane |
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| PubChem CID | 144657639 |
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| Molecular Formula | C26H37N5O2 |
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| Molecular Weight | 451.62 g/mol |
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| Exact Mass | 451.29 |
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| IUPAC Name | 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane |
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| SMILES | C1CC2CCCC(C1)C2.N/C(=N\O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O |
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| InChI | InChI=1S/C17H21N5O2.C9H16/c18-16(21-24)15-17(23)22(14-7-2-1-6-13(14)20-15)12-8-10-4-3-5-11(9-12)19-10;1-3-8-5-2-6-9(4-1)7-8/h1-2,6-7,10-12,19,24H,3-5,8-9H2,(H2,18,21);8-9H,1-7H2 |
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| InChIKey | CRFZIBJCISQSSJ-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 105.53 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 33 |
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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 | 451.62 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane?
The IUPAC name of 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane (CID 144657639) is 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane.
What is the SMILES notation for 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane?
The canonical SMILES for 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane is C1CC2CCCC(C1)C2.N/C(=N\O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O.
What is the InChIKey of 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane?
The InChIKey is CRFZIBJCISQSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.C9H16/c18-16(21-24)15-17(23)22(14-7-2-1-6-13(14)20-15)12-8-10-4-3-5-11(9-12)19-10;1-3-8-5-2-6-9(4-1)7-8/h1-2,6-7,10-12,19,24H,3-5,8-9H2,(H2,18,21);8-9H,1-7H2.
What are the key properties of 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane?
4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane has a molecular weight of 451.62 g/mol, XLogP of 4.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane is sourced from PubChem (CID 144657639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).