About 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid (PubChem CID 118548585) has the molecular formula C26H23ClN6O4
and a molecular weight of 518.96 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid |
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| PubChem CID | 118548585 |
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| Molecular Formula | C26H23ClN6O4 |
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| Molecular Weight | 518.96 g/mol |
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| Exact Mass | 518.15 |
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| IUPAC Name | 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid |
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| SMILES | Cc1cc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])ccc1C(=O)O |
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| InChI | InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(H,35,36) |
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| InChIKey | QZBFVWBAHYWYJI-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 136.94 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 | 518.96 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid (CID 118548585) is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid is Cc1cc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])ccc1C(=O)O.
What is the InChIKey of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
The InChIKey is QZBFVWBAHYWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(H,35,36).
What are the key properties of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid has a molecular weight of 518.96 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 118548585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).