About 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide
4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 58885965) has the molecular formula C36H40N6O3
and a molecular weight of 604.76 g/mol. Its IUPAC name is 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide.
Molecular Properties
| Compound Name | 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide |
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| PubChem CID | 58885965 |
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| Molecular Formula | C36H40N6O3 |
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| Molecular Weight | 604.76 g/mol |
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| Exact Mass | 604.32 |
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| IUPAC Name | 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide |
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| SMILES | Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1ccc(C(=O)NCCc2ccccn2)cc1 |
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| InChI | InChI=1S/C36H40N6O3/c37-34-33(45-25-26-6-8-28(9-7-26)35(43)39-18-14-31-5-1-2-17-38-31)23-30(24-40-34)27-10-12-29(13-11-27)36(44)42-21-15-32(16-22-42)41-19-3-4-20-41/h1-2,5-13,17,23-24,32H,3-4,14-16,18-22,25H2,(H2,37,40)(H,39,43) |
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| InChIKey | PEWPIRBIBJQYRR-UHFFFAOYSA-N |
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| XLogP | 4.98 |
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| TPSA | 113.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 604.76 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 58885965) is 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1ccc(C(=O)NCCc2ccccn2)cc1.
What is the InChIKey of 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is PEWPIRBIBJQYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O3/c37-34-33(45-25-26-6-8-28(9-7-26)35(43)39-18-14-31-5-1-2-17-38-31)23-30(24-40-34)27-10-12-29(13-11-27)36(44)42-21-15-32(16-22-42)41-19-3-4-20-41/h1-2,5-13,17,23-24,32H,3-4,14-16,18-22,25H2,(H2,37,40)(H,39,43).
What are the key properties of 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide?
4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 604.76 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 58885965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).