About 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 118548601) has the molecular formula C29H26ClN4O4+
and a molecular weight of 530.00 g/mol. Its IUPAC name is 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid |
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| PubChem CID | 118548601 |
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| Molecular Formula | C29H26ClN4O4+ |
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| Molecular Weight | 530.00 g/mol |
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| Exact Mass | 529.16 |
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| IUPAC Name | 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid |
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| SMILES | CO[n+]1cc(-c2cc(Cl)ccc2-c2cnccn2)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1 |
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| InChI | InChI=1S/C29H25ClN4O4/c1-38-34-17-20(24-15-21(30)7-10-23(24)26-16-31-12-13-32-26)6-11-27(34)25(14-18-2-3-18)28(35)33-22-8-4-19(5-9-22)29(36)37/h4-13,15-18,25H,2-3,14H2,1H3,(H-,33,35,36,37)/p+1 |
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| InChIKey | DRNXLHQMGUULGL-UHFFFAOYSA-O |
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| XLogP | 5.03 |
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| TPSA | 105.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.00 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'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-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 118548601) is 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is CO[n+]1cc(-c2cc(Cl)ccc2-c2cnccn2)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is DRNXLHQMGUULGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25ClN4O4/c1-38-34-17-20(24-15-21(30)7-10-23(24)26-16-31-12-13-32-26)6-11-27(34)25(14-18-2-3-18)28(35)33-22-8-4-19(5-9-22)29(36)37/h4-13,15-18,25H,2-3,14H2,1H3,(H-,33,35,36,37)/p+1.
What are the key properties of 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 530.00 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118548601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).