About 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane
2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane (PubChem CID 158715578) has the molecular formula C44H80N6
and a molecular weight of 693.17 g/mol. Its IUPAC name is 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane.
Molecular Properties
| Compound Name | 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane |
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| PubChem CID | 158715578 |
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| Molecular Formula | C44H80N6 |
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| Molecular Weight | 693.17 g/mol |
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| Exact Mass | 692.64 |
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| IUPAC Name | 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane |
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| SMILES | C1=CCC2CCC2NC1.C1CC2CCC1CN2.C1CCC2CCC2NC1.C1CCN2CCC2C1.C1CN2CCC1CC2.C1CNC2CCC2C1 |
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| InChI | InChI=1S/C8H15N.C8H13N.4C7H13N/c2*1-2-6-9-8-5-4-7(8)3-1;1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-2-6-3-4-7(6)8-5-1;1-2-5-8-6-4-7(8)3-1/h7-9H,1-6H2;1-2,7-9H,3-6H2;7H,1-6H2;2*6-8H,1-5H2;7H,1-6H2 |
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| InChIKey | IJGNRHGCQJSNJL-UHFFFAOYSA-N |
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| XLogP | 7.50 |
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| TPSA | 54.60 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 693.17 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane?
The IUPAC name of 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane (CID 158715578) is 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane.
What is the SMILES notation for 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane?
The canonical SMILES for 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane is C1=CCC2CCC2NC1.C1CC2CCC1CN2.C1CCC2CCC2NC1.C1CCN2CCC2C1.C1CN2CCC1CC2.C1CNC2CCC2C1.
What is the InChIKey of 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane?
The InChIKey is IJGNRHGCQJSNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.C8H13N.4C7H13N/c2*1-2-6-9-8-5-4-7(8)3-1;1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-2-6-3-4-7(6)8-5-1;1-2-5-8-6-4-7(8)3-1/h7-9H,1-6H2;1-2,7-9H,3-6H2;7H,1-6H2;2*6-8H,1-5H2;7H,1-6H2.
What are the key properties of 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane?
2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane has a molecular weight of 693.17 g/mol, XLogP of 7.50, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[5.2.0]nonane;2-azabicyclo[5.2.0]non-4-ene;1-azabicyclo[2.2.2]octane;1-azabicyclo[4.2.0]octane;2-azabicyclo[2.2.2]octane;2-azabicyclo[4.2.0]octane is sourced from PubChem (CID 158715578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).