About bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine
bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine (PubChem CID 162248928) has the molecular formula C36H46Cl2N4O
and a molecular weight of 621.70 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine.
Molecular Properties
| Compound Name | bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine |
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| PubChem CID | 162248928 |
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| Molecular Formula | C36H46Cl2N4O |
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| Molecular Weight | 621.70 g/mol |
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| Exact Mass | 620.30 |
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| IUPAC Name | bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine |
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| SMILES | Clc1ccccc1N1CCN(CC2CC3C=CC2C3)CC1.Clc1ccccc1N1CCNCC1.O=CC1CC2C=CC1C2 |
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| InChI | InChI=1S/C18H23ClN2.C10H13ClN2.C8H10O/c19-17-3-1-2-4-18(17)21-9-7-20(8-10-21)13-16-12-14-5-6-15(16)11-14;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;9-5-8-4-6-1-2-7(8)3-6/h1-6,14-16H,7-13H2;1-4,12H,5-8H2;1-2,5-8H,3-4H2 |
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| InChIKey | ZXSKFLWHBLEJNL-UHFFFAOYSA-N |
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| XLogP | 6.82 |
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| TPSA | 38.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 621.70 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine with MolForge
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Frequently Asked Questions
What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine (CID 162248928) is bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine is Clc1ccccc1N1CCN(CC2CC3C=CC2C3)CC1.Clc1ccccc1N1CCNCC1.O=CC1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine?
The InChIKey is ZXSKFLWHBLEJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2.C10H13ClN2.C8H10O/c19-17-3-1-2-4-18(17)21-9-7-20(8-10-21)13-16-12-14-5-6-15(16)11-14;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;9-5-8-4-6-1-2-7(8)3-6/h1-6,14-16H,7-13H2;1-4,12H,5-8H2;1-2,5-8H,3-4H2.
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine?
bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine has a molecular weight of 621.70 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperazine is sourced from PubChem (CID 162248928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).