About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate (PubChem CID 89435416) has the molecular formula C36H36N4O4S
and a molecular weight of 620.78 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate.
Molecular Properties
| Compound Name | [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate |
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| PubChem CID | 89435416 |
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| Molecular Formula | C36H36N4O4S |
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| Molecular Weight | 620.78 g/mol |
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| Exact Mass | 620.25 |
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| IUPAC Name | [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate |
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| SMILES | O=C(OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21)c1ccc2ncccc2c1 |
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| InChI | InChI=1S/C36H36N4O4S/c41-35-13-10-26-8-11-29(24-33(26)40(35)25-44-36(42)28-9-12-31-27(23-28)5-4-15-37-31)43-21-2-1-16-38-17-19-39(20-18-38)32-6-3-7-34-30(32)14-22-45-34/h3-9,11-12,14-15,22-24H,1-2,10,13,16-21,25H2 |
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| InChIKey | IDJHLKPDNBMQBV-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 75.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.78 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate (CID 89435416) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate is O=C(OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21)c1ccc2ncccc2c1.
What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate?
The InChIKey is IDJHLKPDNBMQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4S/c41-35-13-10-26-8-11-29(24-33(26)40(35)25-44-36(42)28-9-12-31-27(23-28)5-4-15-37-31)43-21-2-1-16-38-17-19-39(20-18-38)32-6-3-7-34-30(32)14-22-45-34/h3-9,11-12,14-15,22-24H,1-2,10,13,16-21,25H2.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate has a molecular weight of 620.78 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl quinoline-6-carboxylate is sourced from PubChem (CID 89435416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).