About 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane
1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane (PubChem CID 161028630) has the molecular formula C37H67N5
and a molecular weight of 581.98 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane.
Molecular Properties
| Compound Name | 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane |
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| PubChem CID | 161028630 |
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| Molecular Formula | C37H67N5 |
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| Molecular Weight | 581.98 g/mol |
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| Exact Mass | 581.54 |
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| IUPAC Name | 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane |
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| SMILES | C1CC2CC1C2.C1CC2CC1CN2.C1CC2CC1N2.C1CN2CCC1C2.C1CN2CCC1CC2.C1CN2CCC1CC2 |
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| InChI | InChI=1S/2C7H13N.2C6H11N.C6H10.C5H9N/c2*1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-7;1-2-6-3-5(1)4-7-6;1-2-6-3-5(1)4-6;1-2-5-3-4(1)6-5/h2*7H,1-6H2;6H,1-5H2;5-7H,1-4H2;5-6H,1-4H2;4-6H,1-3H2 |
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| InChIKey | TZHYILIWHHKEEN-UHFFFAOYSA-N |
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| XLogP | 5.99 |
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| TPSA | 33.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.98 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane?
The IUPAC name of 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane (CID 161028630) is 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane.
What is the SMILES notation for 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane?
The canonical SMILES for 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane is C1CC2CC1C2.C1CC2CC1CN2.C1CC2CC1N2.C1CN2CCC1C2.C1CN2CCC1CC2.C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane?
The InChIKey is TZHYILIWHHKEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N.2C6H11N.C6H10.C5H9N/c2*1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-7;1-2-6-3-5(1)4-7-6;1-2-6-3-5(1)4-6;1-2-5-3-4(1)6-5/h2*7H,1-6H2;6H,1-5H2;5-7H,1-4H2;5-6H,1-4H2;4-6H,1-3H2.
What are the key properties of 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane?
1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane has a molecular weight of 581.98 g/mol, XLogP of 5.99, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane is sourced from PubChem (CID 161028630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).