About (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
(3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 58170937) has the molecular formula C31H43N3O5
and a molecular weight of 537.70 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
Molecular Properties
| Compound Name | (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide |
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| PubChem CID | 58170937 |
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| Molecular Formula | C31H43N3O5 |
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| Molecular Weight | 537.70 g/mol |
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| Exact Mass | 537.32 |
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| IUPAC Name | (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide |
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| SMILES | COCCCc1cc(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC2CC2)c1 |
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| InChI | InChI=1S/C31H43N3O5/c1-33-12-10-24(19-30(33)35)28-9-11-32-20-29(28)31(36)34(25-5-6-25)21-23-16-22(4-3-13-37-2)17-27(18-23)39-15-14-38-26-7-8-26/h10,12,16-19,25-26,28-29,32H,3-9,11,13-15,20-21H2,1-2H3/t28?,29-/m0/s1 |
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| InChIKey | JQFPHFANACPOBS-XIJSCUBXSA-N |
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| XLogP | 3.41 |
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| TPSA | 82.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.70 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 58170937) is (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCCC2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC2CC2)c1.
What is the InChIKey of (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is JQFPHFANACPOBS-XIJSCUBXSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-33-12-10-24(19-30(33)35)28-9-11-32-20-29(28)31(36)34(25-5-6-25)21-23-16-22(4-3-13-37-2)17-27(18-23)39-15-14-38-26-7-8-26/h10,12,16-19,25-26,28-29,32H,3-9,11,13-15,20-21H2,1-2H3/t28?,29-/m0/s1.
What are the key properties of (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 58170937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).