About (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 44567789) has the molecular formula C25H32N4O3
and a molecular weight of 436.56 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
Molecular Properties
| Compound Name | (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one |
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| PubChem CID | 44567789 |
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| Molecular Formula | C25H32N4O3 |
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| Molecular Weight | 436.56 g/mol |
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| Exact Mass | 436.25 |
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| IUPAC Name | (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one |
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| SMILES | COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCCC4)O3)nn2)cc1 |
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| InChI | InChI=1S/C25H32N4O3/c1-18(16-23-12-13-24(32-23)19(2)25(30)28-14-4-5-15-28)29-17-21(26-27-29)9-6-20-7-10-22(31-3)11-8-20/h7-8,10-11,17-19,23-24H,4-5,12-16H2,1-3H3/t18-,19-,23+,24-/m1/s1 |
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| InChIKey | PHBGWBFRTZVXPN-PBIIQAGSSA-N |
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| XLogP | 3.44 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 436.56 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 44567789) is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCCC4)O3)nn2)cc1.
What is the InChIKey of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PHBGWBFRTZVXPN-PBIIQAGSSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-18(16-23-12-13-24(32-23)19(2)25(30)28-14-4-5-15-28)29-17-21(26-27-29)9-6-20-7-10-22(31-3)11-8-20/h7-8,10-11,17-19,23-24H,4-5,12-16H2,1-3H3/t18-,19-,23+,24-/m1/s1.
What are the key properties of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 436.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 44567789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).