About (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
(2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118306186) has the molecular formula C26H30N4O4
and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid |
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| PubChem CID | 118306186 |
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| Molecular Formula | C26H30N4O4 |
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| Molecular Weight | 462.55 g/mol |
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| Exact Mass | 462.23 |
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| IUPAC Name | (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid |
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| SMILES | COc1ccccc1Oc1c(-c2cnn(C3CCNCC3)c2)ccc2c1CC[C@H](C)N2C(=O)O |
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| InChI | InChI=1S/C26H30N4O4/c1-17-7-8-21-22(30(17)26(31)32)10-9-20(25(21)34-24-6-4-3-5-23(24)33-2)18-15-28-29(16-18)19-11-13-27-14-12-19/h3-6,9-10,15-17,19,27H,7-8,11-14H2,1-2H3,(H,31,32)/t17-/m0/s1 |
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| InChIKey | SVZKVIQQAYQKSO-KRWDZBQOSA-N |
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| XLogP | 5.09 |
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| TPSA | 88.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 462.55 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118306186) is (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is COc1ccccc1Oc1c(-c2cnn(C3CCNCC3)c2)ccc2c1CC[C@H](C)N2C(=O)O.
What is the InChIKey of (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is SVZKVIQQAYQKSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-17-7-8-21-22(30(17)26(31)32)10-9-20(25(21)34-24-6-4-3-5-23(24)33-2)18-15-28-29(16-18)19-11-13-27-14-12-19/h3-6,9-10,15-17,19,27H,7-8,11-14H2,1-2H3,(H,31,32)/t17-/m0/s1.
What are the key properties of (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118306186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).