About 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid
4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid (PubChem CID 146313955) has the molecular formula C25H29FN4O4
and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid |
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| PubChem CID | 146313955 |
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| Molecular Formula | C25H29FN4O4 |
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| Molecular Weight | 468.53 g/mol |
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| Exact Mass | 468.22 |
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| IUPAC Name | 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid |
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| SMILES | CCCCCN(C)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O |
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| InChI | InChI=1S/C25H29FN4O4/c1-4-5-6-9-30(3)14-17-10-15(25(33)34)7-8-20(17)28-23(31)19-12-16-11-18(26)13-21(27-2)22(16)29-24(19)32/h7-8,10-13,27H,4-6,9,14H2,1-3H3,(H,28,31)(H,29,32)(H,33,34) |
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| InChIKey | AMZRICVWDUXVKG-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 114.53 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.53 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid (CID 146313955) is 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid is CCCCCN(C)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O.
What is the InChIKey of 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid?
The InChIKey is AMZRICVWDUXVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-4-5-6-9-30(3)14-17-10-15(25(33)34)7-8-20(17)28-23(31)19-12-16-11-18(26)13-21(27-2)22(16)29-24(19)32/h7-8,10-13,27H,4-6,9,14H2,1-3H3,(H,28,31)(H,29,32)(H,33,34).
What are the key properties of 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid?
4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid has a molecular weight of 468.53 g/mol, XLogP of 4.28, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-[[methyl(pentyl)amino]methyl]benzoic acid is sourced from PubChem (CID 146313955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).