About 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (PubChem CID 21051654) has the molecular formula C41H39AlCl2N4O3
and a molecular weight of 733.68 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.
Molecular Properties
| Compound Name | 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine |
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| PubChem CID | 21051654 |
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| Molecular Formula | C41H39AlCl2N4O3 |
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| Molecular Weight | 733.68 g/mol |
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| Exact Mass | 732.22 |
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| IUPAC Name | 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine |
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| SMILES | Clc1ccc(O[Al](Oc2ccc(Cl)c3cccnc23)Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)c2ncccc12 |
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| InChI | InChI=1S/C23H30N2O.2C9H6ClNO.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;2*10-7-3-4-8(12)9-6(7)2-1-5-11-9;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-5,12H;/q;;;+3/p-3 |
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| InChIKey | MABNPJNEJDSVNE-UHFFFAOYSA-K |
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| XLogP | 10.41 |
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| TPSA | 78.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 733.68 |
| LogP ≤ 5 | 10.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?
The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (CID 21051654) is 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?
The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is Clc1ccc(O[Al](Oc2ccc(Cl)c3cccnc23)Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)c2ncccc12.
What is the InChIKey of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?
The InChIKey is MABNPJNEJDSVNE-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H30N2O.2C9H6ClNO.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;2*10-7-3-4-8(12)9-6(7)2-1-5-11-9;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-5,12H;/q;;;+3/p-3.
What are the key properties of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?
6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine has a molecular weight of 733.68 g/mol, XLogP of 10.41, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is sourced from PubChem (CID 21051654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).