About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56645056) has the molecular formula C28H34ClN3O4
and a molecular weight of 512.05 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
Molecular Properties
| Compound Name | (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| PubChem CID | 56645056 |
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| Molecular Formula | C28H34ClN3O4 |
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| Molecular Weight | 512.05 g/mol |
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| Exact Mass | 511.22 |
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| IUPAC Name | (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| SMILES | Cc1cc2nc(NCCN3CCOCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O |
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| InChI | InChI=1S/C28H34ClN3O4/c1-18-17-22-21(9-10-23(31-22)30-11-12-32-13-15-35-16-14-32)25(19-5-7-20(29)8-6-19)24(18)26(27(33)34)36-28(2,3)4/h5-10,17,26H,11-16H2,1-4H3,(H,30,31)(H,33,34)/t26-/m0/s1 |
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| InChIKey | SOULOAJFYJNXJT-SANMLTNESA-N |
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| XLogP | 5.55 |
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| TPSA | 83.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.05 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56645056) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(NCCN3CCOCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SOULOAJFYJNXJT-SANMLTNESA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-18-17-22-21(9-10-23(31-22)30-11-12-32-13-15-35-16-14-32)25(19-5-7-20(29)8-6-19)24(18)26(27(33)34)36-28(2,3)4/h5-10,17,26H,11-16H2,1-4H3,(H,30,31)(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 512.05 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(2-morpholin-4-ylethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56645056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).