About N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 67062226) has the molecular formula C26H30Cl2N4O2
and a molecular weight of 501.46 g/mol. Its IUPAC name is N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
Molecular Properties
| Compound Name | N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide |
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| PubChem CID | 67062226 |
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| Molecular Formula | C26H30Cl2N4O2 |
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| Molecular Weight | 501.46 g/mol |
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| Exact Mass | 500.17 |
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| IUPAC Name | N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide |
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| SMILES | Cn1ccc(C2CCNCC2C(=O)N(Cc2cc(CCCC#N)cc(Cl)c2Cl)C2CC2)cc1=O |
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| InChI | InChI=1S/C26H30Cl2N4O2/c1-31-11-8-18(14-24(31)33)21-7-10-30-15-22(21)26(34)32(20-5-6-20)16-19-12-17(4-2-3-9-29)13-23(27)25(19)28/h8,11-14,20-22,30H,2-7,10,15-16H2,1H3 |
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| InChIKey | SZTQWKJSSWHXLL-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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| TPSA | 78.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.46 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 67062226) is N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is Cn1ccc(C2CCNCC2C(=O)N(Cc2cc(CCCC#N)cc(Cl)c2Cl)C2CC2)cc1=O.
What is the InChIKey of N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is SZTQWKJSSWHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c1-31-11-8-18(14-24(31)33)21-7-10-30-15-22(21)26(34)32(20-5-6-20)16-19-12-17(4-2-3-9-29)13-23(27)25(19)28/h8,11-14,20-22,30H,2-7,10,15-16H2,1H3.
What are the key properties of N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 501.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 67062226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).