About benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 146485444) has the molecular formula C30H34ClN5O4
and a molecular weight of 564.09 g/mol. Its IUPAC name is benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate |
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| PubChem CID | 146485444 |
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| Molecular Formula | C30H34ClN5O4 |
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| Molecular Weight | 564.09 g/mol |
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| Exact Mass | 563.23 |
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| IUPAC Name | benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate |
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| SMILES | O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1 |
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| InChI | InChI=1S/C30H34ClN5O4/c31-23-7-9-25-26(18-23)33-29(32-25)36-28(37)24(8-6-20-12-16-39-17-13-20)27(34-36)22-10-14-35(15-11-22)30(38)40-19-21-4-2-1-3-5-21/h1-5,7,9,18,20,22,34H,6,8,10-17,19H2,(H,32,33) |
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| InChIKey | NXHCSIHWPDAMEA-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 105.24 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.09 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 146485444) is benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.
What is the InChIKey of benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is NXHCSIHWPDAMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c31-23-7-9-25-26(18-23)33-29(32-25)36-28(37)24(8-6-20-12-16-39-17-13-20)27(34-36)22-10-14-35(15-11-22)30(38)40-19-21-4-2-1-3-5-21/h1-5,7,9,18,20,22,34H,6,8,10-17,19H2,(H,32,33).
What are the key properties of benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 564.09 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146485444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).