About 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol
2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 162644174) has the molecular formula C29H35ClN8O
and a molecular weight of 547.11 g/mol. Its IUPAC name is 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol.
Molecular Properties
| Compound Name | 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol |
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| PubChem CID | 162644174 |
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| Molecular Formula | C29H35ClN8O |
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| Molecular Weight | 547.11 g/mol |
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| Exact Mass | 546.26 |
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| IUPAC Name | 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol |
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| SMILES | OCCN1CCN(Cc2cn(CCCCNc3cc(/C=C/c4ccncc4)nc4ccc(Cl)cc34)nn2)CC1 |
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| InChI | InChI=1S/C29H35ClN8O/c30-24-4-6-28-27(19-24)29(20-25(33-28)5-3-23-7-10-31-11-8-23)32-9-1-2-12-38-22-26(34-35-38)21-37-15-13-36(14-16-37)17-18-39/h3-8,10-11,19-20,22,39H,1-2,9,12-18,21H2,(H,32,33)/b5-3+ |
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| InChIKey | BVMCZQBTEAEXPM-HWKANZROSA-N |
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| XLogP | 4.05 |
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| TPSA | 95.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.11 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol (CID 162644174) is 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol is OCCN1CCN(Cc2cn(CCCCNc3cc(/C=C/c4ccncc4)nc4ccc(Cl)cc34)nn2)CC1.
What is the InChIKey of 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is BVMCZQBTEAEXPM-HWKANZROSA-N. The full InChI is InChI=1S/C29H35ClN8O/c30-24-4-6-28-27(19-24)29(20-25(33-28)5-3-23-7-10-31-11-8-23)32-9-1-2-12-38-22-26(34-35-38)21-37-15-13-36(14-16-37)17-18-39/h3-8,10-11,19-20,22,39H,1-2,9,12-18,21H2,(H,32,33)/b5-3+.
What are the key properties of 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 547.11 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 162644174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).