About tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate
tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate (PubChem CID 66818867) has the molecular formula C31H47N5O3
and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate |
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| PubChem CID | 66818867 |
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| Molecular Formula | C31H47N5O3 |
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| Molecular Weight | 537.75 g/mol |
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| Exact Mass | 537.37 |
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| IUPAC Name | tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate |
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| SMILES | CC(C)(C)OC(=O)CNCCNc1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O |
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| InChI | InChI=1S/C31H47N5O3/c1-31(2,3)39-28(37)21-32-17-18-33-29-30(38)36(27-14-10-9-13-26(27)34-29)25-19-23-15-16-24(20-25)35(23)22-11-7-5-4-6-8-12-22/h9-10,13-14,22-25,32H,4-8,11-12,15-21H2,1-3H3,(H,33,34) |
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| InChIKey | RTTPSFGIZPOMQE-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 88.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.75 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate (CID 66818867) is tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate is CC(C)(C)OC(=O)CNCCNc1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate?
The InChIKey is RTTPSFGIZPOMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O3/c1-31(2,3)39-28(37)21-32-17-18-33-29-30(38)36(27-14-10-9-13-26(27)34-29)25-19-23-15-16-24(20-25)35(23)22-11-7-5-4-6-8-12-22/h9-10,13-14,22-25,32H,4-8,11-12,15-21H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate?
tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate has a molecular weight of 537.75 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate is sourced from PubChem (CID 66818867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).