About 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one (PubChem CID 118125469) has the molecular formula C29H29FN4O2
and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one.
Molecular Properties
| Compound Name | 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one |
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| PubChem CID | 118125469 |
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| Molecular Formula | C29H29FN4O2 |
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| Molecular Weight | 484.58 g/mol |
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| Exact Mass | 484.23 |
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| IUPAC Name | 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one |
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| SMILES | CC1(C)N=C(c2ccc(-c3cnc4ccccc4c3)cc2F)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O |
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| InChI | InChI=1S/C29H29FN4O2/c1-29(2)28(36)34(17-18-11-12-33(16-18)27(35)19-7-8-19)26(32-29)23-10-9-20(14-24(23)30)22-13-21-5-3-4-6-25(21)31-15-22/h3-6,9-10,13-15,18-19H,7-8,11-12,16-17H2,1-2H3/t18-/m1/s1 |
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| InChIKey | GMSQMCUMLQNFQY-GOSISDBHSA-N |
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| XLogP | 4.67 |
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| TPSA | 65.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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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 | 484.58 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one?
The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one (CID 118125469) is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one.
What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one?
The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one is CC1(C)N=C(c2ccc(-c3cnc4ccccc4c3)cc2F)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O.
What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one?
The InChIKey is GMSQMCUMLQNFQY-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-29(2)28(36)34(17-18-11-12-33(16-18)27(35)19-7-8-19)26(32-29)23-10-9-20(14-24(23)30)22-13-21-5-3-4-6-25(21)31-15-22/h3-6,9-10,13-15,18-19H,7-8,11-12,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one?
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one has a molecular weight of 484.58 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-3-ylphenyl)-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 118125469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).