About 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid
2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid (PubChem CID 22452978) has the molecular formula C28H26ClN3O5
and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid |
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| PubChem CID | 22452978 |
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| Molecular Formula | C28H26ClN3O5 |
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| Molecular Weight | 519.99 g/mol |
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| Exact Mass | 519.16 |
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| IUPAC Name | 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid |
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| SMILES | O=C(O)C(Cc1ccc(Oc2nc(Cl)cc3ccccc23)cc1)Nc1c(N2CCCCCC2)c(=O)c1=O |
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| InChI | InChI=1S/C28H26ClN3O5/c29-22-16-18-7-3-4-8-20(18)27(31-22)37-19-11-9-17(10-12-19)15-21(28(35)36)30-23-24(26(34)25(23)33)32-13-5-1-2-6-14-32/h3-4,7-12,16,21,30H,1-2,5-6,13-15H2,(H,35,36) |
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| InChIKey | WMUPXLBYNMWOBV-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 108.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.99 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid?
The IUPAC name of 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid (CID 22452978) is 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid is O=C(O)C(Cc1ccc(Oc2nc(Cl)cc3ccccc23)cc1)Nc1c(N2CCCCCC2)c(=O)c1=O.
What is the InChIKey of 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid?
The InChIKey is WMUPXLBYNMWOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5/c29-22-16-18-7-3-4-8-20(18)27(31-22)37-19-11-9-17(10-12-19)15-21(28(35)36)30-23-24(26(34)25(23)33)32-13-5-1-2-6-14-32/h3-4,7-12,16,21,30H,1-2,5-6,13-15H2,(H,35,36).
What are the key properties of 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid?
2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid has a molecular weight of 519.99 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 22452978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).