About (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
(4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 147117031) has the molecular formula C25H32ClN3O4
and a molecular weight of 474.00 g/mol. Its IUPAC name is (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
Molecular Properties
| Compound Name | (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide |
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| PubChem CID | 147117031 |
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| Molecular Formula | C25H32ClN3O4 |
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| Molecular Weight | 474.00 g/mol |
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| Exact Mass | 473.21 |
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| IUPAC Name | (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide |
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| SMILES | COCCOc1ccc(Cl)c(CN(C(=O)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1 |
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| InChI | InChI=1S/C25H32ClN3O4/c1-28-10-8-17(14-24(28)30)21-7-9-27-15-22(21)25(31)29(19-3-4-19)16-18-13-20(5-6-23(18)26)33-12-11-32-2/h5-6,8,10,13-14,19,21-22,27H,3-4,7,9,11-12,15-16H2,1-2H3/t21-,22?/m1/s1 |
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| InChIKey | BNPSUYFRQIHFCF-ZMFCMNQTSA-N |
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| XLogP | 2.95 |
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| TPSA | 72.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.00 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 1 |
| 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 (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 147117031) is (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCOc1ccc(Cl)c(CN(C(=O)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1.
What is the InChIKey of (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is BNPSUYFRQIHFCF-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-28-10-8-17(14-24(28)30)21-7-9-27-15-22(21)25(31)29(19-3-4-19)16-18-13-20(5-6-23(18)26)33-12-11-32-2/h5-6,8,10,13-14,19,21-22,27H,3-4,7,9,11-12,15-16H2,1-2H3/t21-,22?/m1/s1.
What are the key properties of (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 474.00 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[2-chloro-5-(2-methoxyethoxy)phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 147117031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).