About 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione
2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 162662289) has the molecular formula C31H26ClN7O2
and a molecular weight of 564.05 g/mol. Its IUPAC name is 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione |
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| PubChem CID | 162662289 |
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| Molecular Formula | C31H26ClN7O2 |
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| Molecular Weight | 564.05 g/mol |
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| Exact Mass | 563.18 |
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| IUPAC Name | 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione |
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| SMILES | O=C1c2ccccc2C(=O)N1Cc1cn(CCCCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1 |
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| InChI | InChI=1S/C31H26ClN7O2/c32-22-8-10-28-27(17-22)29(18-23(35-28)9-7-21-11-14-33-15-12-21)34-13-3-4-16-38-19-24(36-37-38)20-39-30(40)25-5-1-2-6-26(25)31(39)41/h1-2,5-12,14-15,17-19H,3-4,13,16,20H2,(H,34,35)/b9-7+ |
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| InChIKey | ZWZZRRZGOVAERP-VQHVLOKHSA-N |
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| XLogP | 5.73 |
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| TPSA | 105.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.05 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Analyze 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione (CID 162662289) is 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cn(CCCCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1.
What is the InChIKey of 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is ZWZZRRZGOVAERP-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H26ClN7O2/c32-22-8-10-28-27(17-22)29(18-23(35-28)9-7-21-11-14-33-15-12-21)34-13-3-4-16-38-19-24(36-37-38)20-39-30(40)25-5-1-2-6-26(25)31(39)41/h1-2,5-12,14-15,17-19H,3-4,13,16,20H2,(H,34,35)/b9-7+.
What are the key properties of 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 564.05 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]amino]butyl]triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 162662289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).