About N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide
N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide (PubChem CID 135350095) has the molecular formula C37H37N5O4
and a molecular weight of 615.73 g/mol. Its IUPAC name is N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide.
Molecular Properties
| Compound Name | N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide |
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| PubChem CID | 135350095 |
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| Molecular Formula | C37H37N5O4 |
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| Molecular Weight | 615.73 g/mol |
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| Exact Mass | 615.28 |
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| IUPAC Name | N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide |
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| SMILES | O=C(NCCCC(c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)N1CCCC1)c1ccccc1O |
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| InChI | InChI=1S/C37H37N5O4/c43-33-17-7-5-14-28(33)35(44)38-20-10-16-32(41-21-8-9-22-41)34-39-30-19-18-26(23-31(30)40-34)37(46)29-15-6-4-13-27(29)36(45)42(37)24-25-11-2-1-3-12-25/h1-7,11-15,17-19,23,32,43,46H,8-10,16,20-22,24H2,(H,38,44)(H,39,40) |
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| InChIKey | OEIUIXXKDKPNIX-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 121.79 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.73 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide?
The IUPAC name of N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide (CID 135350095) is N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide?
The canonical SMILES for N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide is O=C(NCCCC(c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)N1CCCC1)c1ccccc1O.
What is the InChIKey of N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide?
The InChIKey is OEIUIXXKDKPNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O4/c43-33-17-7-5-14-28(33)35(44)38-20-10-16-32(41-21-8-9-22-41)34-39-30-19-18-26(23-31(30)40-34)37(46)29-15-6-4-13-27(29)36(45)42(37)24-25-11-2-1-3-12-25/h1-7,11-15,17-19,23,32,43,46H,8-10,16,20-22,24H2,(H,38,44)(H,39,40).
What are the key properties of N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide?
N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide has a molecular weight of 615.73 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutyl]-2-hydroxybenzamide is sourced from PubChem (CID 135350095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).