About 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one (PubChem CID 123173138) has the molecular formula C31H47N4O4P
and a molecular weight of 570.72 g/mol. Its IUPAC name is 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one.
Molecular Properties
| Compound Name | 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one |
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| PubChem CID | 123173138 |
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| Molecular Formula | C31H47N4O4P |
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| Molecular Weight | 570.72 g/mol |
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| Exact Mass | 570.33 |
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| IUPAC Name | 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one |
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| SMILES | CCOP(=O)(CCNc1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O)OCC |
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| InChI | InChI=1S/C31H47N4O4P/c1-3-38-40(37,39-4-2)16-15-32-30-31(36)35(29-14-6-5-13-28(29)33-30)27-20-24-11-8-12-25(21-27)34(24)26-18-22-9-7-10-23(17-22)19-26/h5-6,13-14,22-27H,3-4,7-12,15-21H2,1-2H3,(H,32,33) |
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| InChIKey | SQXCHTNCWSACLJ-UHFFFAOYSA-N |
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| XLogP | 6.60 |
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| TPSA | 85.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.72 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one?
The IUPAC name of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one (CID 123173138) is 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one.
What is the SMILES notation for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one?
The canonical SMILES for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one is CCOP(=O)(CCNc1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O)OCC.
What is the InChIKey of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one?
The InChIKey is SQXCHTNCWSACLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N4O4P/c1-3-38-40(37,39-4-2)16-15-32-30-31(36)35(29-14-6-5-13-28(29)33-30)27-20-24-11-8-12-25(21-27)34(24)26-18-22-9-7-10-23(17-22)19-26/h5-6,13-14,22-27H,3-4,7-12,15-21H2,1-2H3,(H,32,33).
What are the key properties of 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one?
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one has a molecular weight of 570.72 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one is sourced from PubChem (CID 123173138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).