About (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
(4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one (PubChem CID 167982267) has the molecular formula C20H26N4O2
and a molecular weight of 354.45 g/mol. Its IUPAC name is (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one.
Molecular Properties
| Compound Name | (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one |
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| PubChem CID | 167982267 |
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| Molecular Formula | C20H26N4O2 |
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| Molecular Weight | 354.45 g/mol |
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| Exact Mass | 354.21 |
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| IUPAC Name | (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one |
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| SMILES | COc1ccccc1/C=C/CNC[C@@H]1CC(=O)N(C)[C@H]1c1nccn1C |
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| InChI | InChI=1S/C20H26N4O2/c1-23-12-11-22-20(23)19-16(13-18(25)24(19)2)14-21-10-6-8-15-7-4-5-9-17(15)26-3/h4-9,11-12,16,19,21H,10,13-14H2,1-3H3/b8-6+/t16-,19+/m0/s1 |
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| InChIKey | XUQNYIRLYDALOE-NRUXISPGSA-N |
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| XLogP | 2.25 |
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| TPSA | 59.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 26 |
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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 | 354.45 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one (CID 167982267) is (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one is COc1ccccc1/C=C/CNC[C@@H]1CC(=O)N(C)[C@H]1c1nccn1C.
What is the InChIKey of (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is XUQNYIRLYDALOE-NRUXISPGSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-23-12-11-22-20(23)19-16(13-18(25)24(19)2)14-21-10-6-8-15-7-4-5-9-17(15)26-3/h4-9,11-12,16,19,21H,10,13-14H2,1-3H3/b8-6+/t16-,19+/m0/s1.
What are the key properties of (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
(4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 167982267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).