About (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
(2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (PubChem CID 174500120) has the molecular formula C33H33BrN2O3
and a molecular weight of 585.54 g/mol. Its IUPAC name is (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.
Molecular Properties
| Compound Name | (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile |
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| PubChem CID | 174500120 |
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| Molecular Formula | C33H33BrN2O3 |
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| Molecular Weight | 585.54 g/mol |
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| Exact Mass | 584.17 |
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| IUPAC Name | (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile |
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| SMILES | COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(O)N1CCC(O)(c2ccc(Br)cc2)CC1 |
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| InChI | InChI=1S/C33H33BrN2O3/c1-32(22-35,31(37)36-20-18-33(38,19-21-36)24-14-16-25(34)17-15-24)30(28-11-5-6-13-29(28)39-2)27-12-7-9-23-8-3-4-10-26(23)27/h3-17,30-31,37-38H,18-21H2,1-2H3/t30-,31?,32+/m0/s1 |
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| InChIKey | ZPBSQNRLTGIXOV-HRFHJXJKSA-N |
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| XLogP | 6.57 |
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| TPSA | 76.72 Ų |
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| H-Bond Donors | 2 |
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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 | 585.54 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The IUPAC name of (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (CID 174500120) is (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.
What is the SMILES notation for (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The canonical SMILES for (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(O)N1CCC(O)(c2ccc(Br)cc2)CC1.
What is the InChIKey of (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The InChIKey is ZPBSQNRLTGIXOV-HRFHJXJKSA-N. The full InChI is InChI=1S/C33H33BrN2O3/c1-32(22-35,31(37)36-20-18-33(38,19-21-36)24-14-16-25(34)17-15-24)30(28-11-5-6-13-29(28)39-2)27-12-7-9-23-8-3-4-10-26(23)27/h3-17,30-31,37-38H,18-21H2,1-2H3/t30-,31?,32+/m0/s1.
What are the key properties of (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
(2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile has a molecular weight of 585.54 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is sourced from PubChem (CID 174500120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).