About 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 155541667) has the molecular formula C38H56N4O4
and a molecular weight of 632.89 g/mol. Its IUPAC name is 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
Molecular Properties
| Compound Name | 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol |
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| PubChem CID | 155541667 |
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| Molecular Formula | C38H56N4O4 |
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| Molecular Weight | 632.89 g/mol |
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| Exact Mass | 632.43 |
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| IUPAC Name | 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol |
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| SMILES | CN1CCN(CC(O)COc2ccc(C34CC5CC(C3)CC(c3ccc(OCC(O)CN6CCN(C)CC6)cc3)(C5)C4)cc2)CC1 |
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| InChI | InChI=1S/C38H56N4O4/c1-39-11-15-41(16-12-39)24-33(43)26-45-35-7-3-31(4-8-35)37-20-29-19-30(21-37)23-38(22-29,28-37)32-5-9-36(10-6-32)46-27-34(44)25-42-17-13-40(2)14-18-42/h3-10,29-30,33-34,43-44H,11-28H2,1-2H3 |
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| InChIKey | DLFZOYCAEPDGJS-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 71.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 632.89 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 155541667) is 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(CC(O)COc2ccc(C34CC5CC(C3)CC(c3ccc(OCC(O)CN6CCN(C)CC6)cc3)(C5)C4)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is DLFZOYCAEPDGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O4/c1-39-11-15-41(16-12-39)24-33(43)26-45-35-7-3-31(4-8-35)37-20-29-19-30(21-37)23-38(22-29,28-37)32-5-9-36(10-6-32)46-27-34(44)25-42-17-13-40(2)14-18-42/h3-10,29-30,33-34,43-44H,11-28H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 632.89 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 155541667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).