About 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one (PubChem CID 118125476) has the molecular formula C30H31N3O3
and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one.
Molecular Properties
| Compound Name | 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one |
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| PubChem CID | 118125476 |
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| Molecular Formula | C30H31N3O3 |
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| Molecular Weight | 481.60 g/mol |
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| Exact Mass | 481.24 |
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| IUPAC Name | 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one |
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| SMILES | CC1(C2CC2)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O |
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| InChI | InChI=1S/C30H31N3O3/c1-30(25-9-10-25)29(35)33(18-19-12-14-32(17-19)28(34)22-6-7-22)27(31-30)21-4-2-20(3-5-21)23-8-11-26-24(16-23)13-15-36-26/h2-5,8,11,13,15-16,19,22,25H,6-7,9-10,12,14,17-18H2,1H3/t19-,30?/m1/s1 |
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| InChIKey | RRCPSYJWUQACSG-HZRSZRRBSA-N |
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| XLogP | 5.12 |
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| TPSA | 66.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 481.60 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one (CID 118125476) is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one is CC1(C2CC2)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one?
The InChIKey is RRCPSYJWUQACSG-HZRSZRRBSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-30(25-9-10-25)29(35)33(18-19-12-14-32(17-19)28(34)22-6-7-22)27(31-30)21-4-2-20(3-5-21)23-8-11-26-24(16-23)13-15-36-26/h2-5,8,11,13,15-16,19,22,25H,6-7,9-10,12,14,17-18H2,1H3/t19-,30?/m1/s1.
What are the key properties of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one?
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one has a molecular weight of 481.60 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-cyclopropyl-5-methylimidazol-4-one is sourced from PubChem (CID 118125476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).