About [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 68963689) has the molecular formula C27H33ClN2O6
and a molecular weight of 517.02 g/mol. Its IUPAC name is [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone |
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| PubChem CID | 68963689 |
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| Molecular Formula | C27H33ClN2O6 |
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| Molecular Weight | 517.02 g/mol |
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| Exact Mass | 516.20 |
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| IUPAC Name | [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone |
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| SMILES | O=C(c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(O)CC1 |
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| InChI | InChI=1S/C27H33ClN2O6/c28-19-1-4-24-18(13-19)15-27(36-24)7-11-29(12-8-27)16-22(33)17-35-25-14-21(32)2-3-23(25)26(34)30-9-5-20(31)6-10-30/h1-4,13-14,20,22,31-33H,5-12,15-17H2/t22-/m1/s1 |
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| InChIKey | XVTZPWHNTXWCMM-JOCHJYFZSA-N |
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| XLogP | 2.85 |
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| TPSA | 102.70 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.02 |
| LogP ≤ 5 | 2.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 68963689) is [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(O)CC1.
What is the InChIKey of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is XVTZPWHNTXWCMM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33ClN2O6/c28-19-1-4-24-18(13-19)15-27(36-24)7-11-29(12-8-27)16-22(33)17-35-25-14-21(32)2-3-23(25)26(34)30-9-5-20(31)6-10-30/h1-4,13-14,20,22,31-33H,5-12,15-17H2/t22-/m1/s1.
What are the key properties of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone?
[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 517.02 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 68963689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).