About [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid
[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid (PubChem CID 122552597) has the molecular formula C28H27N7O3
and a molecular weight of 509.57 g/mol. Its IUPAC name is [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid.
Molecular Properties
| Compound Name | [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid |
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| PubChem CID | 122552597 |
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| Molecular Formula | C28H27N7O3 |
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| Molecular Weight | 509.57 g/mol |
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| Exact Mass | 509.22 |
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| IUPAC Name | [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid |
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| SMILES | CN1C(=C=O)N(C2CCC(NC(=O)O)CC2)c2c1cnc1ccc(-c3ccc(-c4cnn(C)c4)nc3)cc21 |
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| InChI | InChI=1S/C28H27N7O3/c1-33-15-19(13-31-33)23-9-4-18(12-29-23)17-3-10-24-22(11-17)27-25(14-30-24)34(2)26(16-36)35(27)21-7-5-20(6-8-21)32-28(37)38/h3-4,9-15,20-21,32H,5-8H2,1-2H3,(H,37,38) |
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| InChIKey | RPULSLBMLKHMQW-UHFFFAOYSA-N |
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| XLogP | 4.21 |
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| TPSA | 116.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.57 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ketene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid (CID 122552597) is [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid is CN1C(=C=O)N(C2CCC(NC(=O)O)CC2)c2c1cnc1ccc(-c3ccc(-c4cnn(C)c4)nc3)cc21.
What is the InChIKey of [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid?
The InChIKey is RPULSLBMLKHMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-33-15-19(13-31-33)23-9-4-18(12-29-23)17-3-10-24-22(11-17)27-25(14-30-24)34(2)26(16-36)35(27)21-7-5-20(6-8-21)32-28(37)38/h3-4,9-15,20-21,32H,5-8H2,1-2H3,(H,37,38).
What are the key properties of [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid?
[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid has a molecular weight of 509.57 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 122552597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).