About 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid
14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid (PubChem CID 150847282) has the molecular formula C40H53N3O6S
and a molecular weight of 703.95 g/mol. Its IUPAC name is 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid.
Molecular Properties
| Compound Name | 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid |
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| PubChem CID | 150847282 |
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| Molecular Formula | C40H53N3O6S |
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| Molecular Weight | 703.95 g/mol |
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| Exact Mass | 703.37 |
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| IUPAC Name | 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid |
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| SMILES | O=C(O)CCCCCCCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21 |
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| InChI | InChI=1S/C40H53N3O6S/c44-38-21-19-32-18-20-33(48-28-12-11-23-41-24-26-42(27-25-41)35-14-13-15-37-34(35)22-29-50-37)30-36(32)43(38)31-49-40(47)17-10-8-6-4-2-1-3-5-7-9-16-39(45)46/h13-15,18-22,29-30H,1-12,16-17,23-28,31H2,(H,45,46) |
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| InChIKey | KPGTZFZJNATSBT-UHFFFAOYSA-N |
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| XLogP | 8.46 |
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| TPSA | 101.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 703.95 |
| LogP ≤ 5 | 8.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid?
The IUPAC name of 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid (CID 150847282) is 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid.
What is the SMILES notation for 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid?
The canonical SMILES for 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid is O=C(O)CCCCCCCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.
What is the InChIKey of 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid?
The InChIKey is KPGTZFZJNATSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O6S/c44-38-21-19-32-18-20-33(48-28-12-11-23-41-24-26-42(27-25-41)35-14-13-15-37-34(35)22-29-50-37)30-36(32)43(38)31-49-40(47)17-10-8-6-4-2-1-3-5-7-9-16-39(45)46/h13-15,18-22,29-30H,1-12,16-17,23-28,31H2,(H,45,46).
What are the key properties of 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid?
14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid has a molecular weight of 703.95 g/mol, XLogP of 8.46, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid is sourced from PubChem (CID 150847282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).