About [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol
[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol (PubChem CID 155789961) has the molecular formula C45H66N2O4
and a molecular weight of 699.03 g/mol. Its IUPAC name is [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol.
Molecular Properties
| Compound Name | [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol |
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| PubChem CID | 155789961 |
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| Molecular Formula | C45H66N2O4 |
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| Molecular Weight | 699.03 g/mol |
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| Exact Mass | 698.50 |
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| IUPAC Name | [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol |
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| SMILES | OC[C@@H]1CCCN1CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN3CCC[C@H]3CO)cc2)cc1 |
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| InChI | InChI=1S/C45H66N2O4/c48-32-40-11-9-23-46(40)21-5-1-3-7-25-50-42-17-13-36(14-18-42)44(45-38-28-34-27-35(30-38)31-39(45)29-34)37-15-19-43(20-16-37)51-26-8-4-2-6-22-47-24-10-12-41(47)33-49/h13-20,34-35,38-41,48-49H,1-12,21-33H2/t34?,35?,38?,39?,40-,41-/m0/s1 |
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| InChIKey | RIRDLJXVIIURTK-RXHGFXHPSA-N |
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| XLogP | 8.74 |
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| TPSA | 65.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 699.03 |
| LogP ≤ 5 | 8.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol (CID 155789961) is [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN3CCC[C@H]3CO)cc2)cc1.
What is the InChIKey of [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol?
The InChIKey is RIRDLJXVIIURTK-RXHGFXHPSA-N. The full InChI is InChI=1S/C45H66N2O4/c48-32-40-11-9-23-46(40)21-5-1-3-7-25-50-42-17-13-36(14-18-42)44(45-38-28-34-27-35(30-38)31-39(45)29-34)37-15-19-43(20-16-37)51-26-8-4-2-6-22-47-24-10-12-41(47)33-49/h13-20,34-35,38-41,48-49H,1-12,21-33H2/t34?,35?,38?,39?,40-,41-/m0/s1.
What are the key properties of [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol has a molecular weight of 699.03 g/mol, XLogP of 8.74, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 155789961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).