About 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 171342126) has the molecular formula C32H33ClN6O4
and a molecular weight of 601.11 g/mol. Its IUPAC name is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide |
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| PubChem CID | 171342126 |
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| Molecular Formula | C32H33ClN6O4 |
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| Molecular Weight | 601.11 g/mol |
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| Exact Mass | 600.23 |
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| IUPAC Name | 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide |
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| SMILES | COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1C(N)=O |
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| InChI | InChI=1S/C32H33ClN6O4/c1-39-16-23(31(41)37-32-13-17-7-18(14-32)9-19(8-17)15-32)30(38-39)36-25-4-3-20(10-24(25)33)43-27-5-6-35-26-12-28(42-2)22(29(34)40)11-21(26)27/h3-6,10-12,16-19H,7-9,13-15H2,1-2H3,(H2,34,40)(H,36,38)(H,37,41) |
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| InChIKey | CGVVKONHMWIJNC-UHFFFAOYSA-N |
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| XLogP | 5.96 |
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| TPSA | 133.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.11 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 171342126) is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is CGVVKONHMWIJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-39-16-23(31(41)37-32-13-17-7-18(14-32)9-19(8-17)15-32)30(38-39)36-25-4-3-20(10-24(25)33)43-27-5-6-35-26-12-28(42-2)22(29(34)40)11-21(26)27/h3-6,10-12,16-19H,7-9,13-15H2,1-2H3,(H2,34,40)(H,36,38)(H,37,41).
What are the key properties of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 601.11 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 171342126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).