About 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide
2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide (PubChem CID 44535651) has the molecular formula C38H46N4O3
and a molecular weight of 606.81 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide.
Molecular Properties
| Compound Name | 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide |
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| PubChem CID | 44535651 |
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| Molecular Formula | C38H46N4O3 |
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| Molecular Weight | 606.81 g/mol |
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| Exact Mass | 606.36 |
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| IUPAC Name | 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide |
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| SMILES | COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4ccccc4C)N4CCC(Cc5ccccc5)CC4)CC3)c2c1 |
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| InChI | InChI=1S/C38H46N4O3/c1-27-8-6-7-11-32(27)37(42-22-15-29(16-23-42)24-28-9-4-3-5-10-28)38(44)40-30-17-20-41(21-18-30)26-36(43)33-14-19-39-35-13-12-31(45-2)25-34(33)35/h3-14,19,25,29-30,36-37,43H,15-18,20-24,26H2,1-2H3,(H,40,44)/t36-,37?/m0/s1 |
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| InChIKey | HOWBEVGJZAWCRC-NWDJCJOJSA-N |
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| XLogP | 5.86 |
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| TPSA | 77.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 606.81 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide (CID 44535651) is 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4ccccc4C)N4CCC(Cc5ccccc5)CC4)CC3)c2c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide?
The InChIKey is HOWBEVGJZAWCRC-NWDJCJOJSA-N. The full InChI is InChI=1S/C38H46N4O3/c1-27-8-6-7-11-32(27)37(42-22-15-29(16-23-42)24-28-9-4-3-5-10-28)38(44)40-30-17-20-41(21-18-30)26-36(43)33-14-19-39-35-13-12-31(45-2)25-34(33)35/h3-14,19,25,29-30,36-37,43H,15-18,20-24,26H2,1-2H3,(H,40,44)/t36-,37?/m0/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide?
2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide has a molecular weight of 606.81 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 44535651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).