About [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
[(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 66631401) has the molecular formula C29H37ClN2O3
and a molecular weight of 497.08 g/mol. Its IUPAC name is [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| PubChem CID | 66631401 |
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| Molecular Formula | C29H37ClN2O3 |
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| Molecular Weight | 497.08 g/mol |
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| Exact Mass | 496.25 |
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| IUPAC Name | [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate |
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| SMILES | CNCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(C)cc2n1 |
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| InChI | InChI=1S/C29H37ClN2O3/c1-18-15-23-22(14-13-21(32-23)16-31-8)26(19-9-11-20(30)12-10-19)25(18)24(35-29(5,6)7)17-34-27(33)28(2,3)4/h9-15,24,31H,16-17H2,1-8H3/t24-/m0/s1 |
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| InChIKey | UVBRLYAPAHSOEK-DEOSSOPVSA-N |
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| XLogP | 7.03 |
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| TPSA | 60.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.08 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 66631401) is [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is CNCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(C)cc2n1.
What is the InChIKey of [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is UVBRLYAPAHSOEK-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37ClN2O3/c1-18-15-23-22(14-13-21(32-23)16-31-8)26(19-9-11-20(30)12-10-19)25(18)24(35-29(5,6)7)17-34-27(33)28(2,3)4/h9-15,24,31H,16-17H2,1-8H3/t24-/m0/s1.
What are the key properties of [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 497.08 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66631401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).