About [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 66631687) has the molecular formula C33H43ClN2O3
and a molecular weight of 551.17 g/mol. Its IUPAC name is [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| PubChem CID | 66631687 |
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| Molecular Formula | C33H43ClN2O3 |
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| Molecular Weight | 551.17 g/mol |
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| Exact Mass | 550.30 |
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| IUPAC Name | [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| SMILES | Cc1cc2nc(CN3CCCCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C |
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| InChI | InChI=1S/C33H43ClN2O3/c1-22-19-27-26(16-15-25(35-27)20-36-17-9-8-10-18-36)30(23-11-13-24(34)14-12-23)29(22)28(39-33(5,6)7)21-38-31(37)32(2,3)4/h11-16,19,28H,8-10,17-18,20-21H2,1-7H3/t28-/m1/s1 |
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| InChIKey | GYLMUINXHVCTLV-MUUNZHRXSA-N |
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| XLogP | 8.30 |
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| TPSA | 51.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.17 |
| LogP ≤ 5 | 8.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 66631687) is [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1cc2nc(CN3CCCCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](COC(=O)C(C)(C)C)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is GYLMUINXHVCTLV-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H43ClN2O3/c1-22-19-27-26(16-15-25(35-27)20-36-17-9-8-10-18-36)30(23-11-13-24(34)14-12-23)29(22)28(39-33(5,6)7)21-38-31(37)32(2,3)4/h11-16,19,28H,8-10,17-18,20-21H2,1-7H3/t28-/m1/s1.
What are the key properties of [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 551.17 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(piperidin-1-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66631687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).