About [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
[4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (PubChem CID 102438051) has the molecular formula C36H35N3O6
and a molecular weight of 605.69 g/mol. Its IUPAC name is [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.
Molecular Properties
| Compound Name | [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate |
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| PubChem CID | 102438051 |
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| Molecular Formula | C36H35N3O6 |
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| Molecular Weight | 605.69 g/mol |
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| Exact Mass | 605.25 |
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| IUPAC Name | [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate |
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| SMILES | Cc1ccc(C(=O)Oc2ccc([C@H](O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2OC(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C36H35N3O6/c1-23-7-11-25(12-8-23)34(41)44-32-16-15-27(21-33(32)45-35(42)26-13-9-24(2)10-14-26)31(40)22-38-19-17-28(18-20-38)39-30-6-4-3-5-29(30)37-36(39)43/h3-16,21,28,31,40H,17-20,22H2,1-2H3,(H,37,43)/t31-/m1/s1 |
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| InChIKey | ZIXSOOYQBDLSFS-WJOKGBTCSA-N |
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| XLogP | 5.76 |
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| TPSA | 113.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.69 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (CID 102438051) is [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc([C@H](O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The InChIKey is ZIXSOOYQBDLSFS-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H35N3O6/c1-23-7-11-25(12-8-23)34(41)44-32-16-15-27(21-33(32)45-35(42)26-13-9-24(2)10-14-26)31(40)22-38-19-17-28(18-20-38)39-30-6-4-3-5-29(30)37-36(39)43/h3-16,21,28,31,40H,17-20,22H2,1-2H3,(H,37,43)/t31-/m1/s1.
What are the key properties of [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
[4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate has a molecular weight of 605.69 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 102438051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).