About 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 112500055) has the molecular formula C28H28N4O3
and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
Molecular Properties
| Compound Name | 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one |
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| PubChem CID | 112500055 |
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| Molecular Formula | C28H28N4O3 |
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| Molecular Weight | 468.56 g/mol |
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| Exact Mass | 468.22 |
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| IUPAC Name | 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one |
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| SMILES | [C-]#[N+]c1ccc(NCC2(c3ccccc3)CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)nc1 |
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| InChI | InChI=1S/C28H28N4O3/c1-19-22(9-10-23-24(19)16-35-27(23)34)25(33)15-32-13-12-28(18-32,20-6-4-3-5-7-20)17-31-26-11-8-21(29-2)14-30-26/h3-11,14,25,33H,12-13,15-18H2,1H3,(H,30,31)/t25-,28?/m0/s1 |
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| InChIKey | ZPQDBXUTLMYCEP-ALLRNTDFSA-N |
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| XLogP | 4.40 |
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| TPSA | 79.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 468.56 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 112500055) is 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is [C-]#[N+]c1ccc(NCC2(c3ccccc3)CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)nc1.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is ZPQDBXUTLMYCEP-ALLRNTDFSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19-22(9-10-23-24(19)16-35-27(23)34)25(33)15-32-13-12-28(18-32,20-6-4-3-5-7-20)17-31-26-11-8-21(29-2)14-30-26/h3-11,14,25,33H,12-13,15-18H2,1H3,(H,30,31)/t25-,28?/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 468.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-phenylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 112500055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).