About (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
(2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56645256) has the molecular formula C28H35ClN2O5
and a molecular weight of 515.05 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
Molecular Properties
| Compound Name | (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| PubChem CID | 56645256 |
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| Molecular Formula | C28H35ClN2O5 |
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| Molecular Weight | 515.05 g/mol |
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| Exact Mass | 514.22 |
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| IUPAC Name | (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| SMILES | COCCOCCCNc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1 |
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| InChI | InChI=1S/C28H35ClN2O5/c1-18-17-22-21(11-12-23(31-22)30-13-6-14-35-16-15-34-5)25(19-7-9-20(29)10-8-19)24(18)26(27(32)33)36-28(2,3)4/h7-12,17,26H,6,13-16H2,1-5H3,(H,30,31)(H,32,33)/t26-/m0/s1 |
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| InChIKey | UCIGRPVMTZJYLL-SANMLTNESA-N |
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| XLogP | 6.27 |
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| TPSA | 89.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 515.05 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56645256) is (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COCCOCCCNc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UCIGRPVMTZJYLL-SANMLTNESA-N. The full InChI is InChI=1S/C28H35ClN2O5/c1-18-17-22-21(11-12-23(31-22)30-13-6-14-35-16-15-34-5)25(19-7-9-20(29)10-8-19)24(18)26(27(32)33)36-28(2,3)4/h7-12,17,26H,6,13-16H2,1-5H3,(H,30,31)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 515.05 g/mol, XLogP of 6.27, 12 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)-2-[3-(2-methoxyethoxy)propylamino]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56645256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).