About 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135385963) has the molecular formula C23H22ClN5O3
and a molecular weight of 451.91 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid |
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| PubChem CID | 135385963 |
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| Molecular Formula | C23H22ClN5O3 |
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| Molecular Weight | 451.91 g/mol |
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| Exact Mass | 451.14 |
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| IUPAC Name | 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid |
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| SMILES | Cn1c(=O)cc(NC2(C)CCCC2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21 |
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| InChI | InChI=1S/C23H22ClN5O3/c1-23(7-3-4-8-23)28-17-11-20(30)29(2)19-6-5-13(9-14(17)19)26-16-10-18(22(31)32)27-21(24)15(16)12-25/h5-6,9-11,28H,3-4,7-8H2,1-2H3,(H,26,27)(H,31,32) |
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| InChIKey | LOWCNGIEILAZSQ-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 120.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 451.91 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 135385963) is 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is Cn1c(=O)cc(NC2(C)CCCC2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21.
What is the InChIKey of 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is LOWCNGIEILAZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-23(7-3-4-8-23)28-17-11-20(30)29(2)19-6-5-13(9-14(17)19)26-16-10-18(22(31)32)27-21(24)15(16)12-25/h5-6,9-11,28H,3-4,7-8H2,1-2H3,(H,26,27)(H,31,32).
What are the key properties of 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 451.91 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopentyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135385963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).