About 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide
4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide (PubChem CID 70686450) has the molecular formula C31H40N6O3
and a molecular weight of 544.70 g/mol. Its IUPAC name is 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide.
Molecular Properties
| Compound Name | 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide |
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| PubChem CID | 70686450 |
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| Molecular Formula | C31H40N6O3 |
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| Molecular Weight | 544.70 g/mol |
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| Exact Mass | 544.32 |
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| IUPAC Name | 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide |
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| SMILES | O=C(N[C@@H](C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 |
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| InChI | InChI=1S/C31H40N6O3/c38-29(35-19-13-24(14-20-35)34-17-7-2-8-18-34)28(23-9-3-1-4-10-23)33-30(39)36-21-15-25(16-22-36)37-27-12-6-5-11-26(27)32-31(37)40/h1,3-6,9-12,24-25,28H,2,7-8,13-22H2,(H,32,40)(H,33,39)/t28-/m1/s1 |
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| InChIKey | IIJZAIVUEQLMGA-MUUNZHRXSA-N |
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| XLogP | 3.89 |
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| TPSA | 93.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.70 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide (CID 70686450) is 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide is O=C(N[C@@H](C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide?
The InChIKey is IIJZAIVUEQLMGA-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H40N6O3/c38-29(35-19-13-24(14-20-35)34-17-7-2-8-18-34)28(23-9-3-1-4-10-23)33-30(39)36-21-15-25(16-22-36)37-27-12-6-5-11-26(27)32-31(37)40/h1,3-6,9-12,24-25,28H,2,7-8,13-22H2,(H,32,40)(H,33,39)/t28-/m1/s1.
What are the key properties of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide?
4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[(1R)-2-oxo-1-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 70686450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).