About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one (PubChem CID 89382048) has the molecular formula C24H28ClN5O3
and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one.
Molecular Properties
| Compound Name | 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one |
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| PubChem CID | 89382048 |
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| Molecular Formula | C24H28ClN5O3 |
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| Molecular Weight | 469.97 g/mol |
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| Exact Mass | 469.19 |
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| IUPAC Name | 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one |
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| SMILES | COc1cnc(Cl)cc1-c1cccc(C2(C)N=C(N)N(CC3CCN(C(C)=O)CC3)C2=O)c1 |
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| InChI | InChI=1S/C24H28ClN5O3/c1-15(31)29-9-7-16(8-10-29)14-30-22(32)24(2,28-23(30)26)18-6-4-5-17(11-18)19-12-21(25)27-13-20(19)33-3/h4-6,11-13,16H,7-10,14H2,1-3H3,(H2,26,28) |
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| InChIKey | DXQDYGDLAOAZAR-UHFFFAOYSA-N |
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| XLogP | 3.04 |
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| TPSA | 101.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 469.97 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one (CID 89382048) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one is COc1cnc(Cl)cc1-c1cccc(C2(C)N=C(N)N(CC3CCN(C(C)=O)CC3)C2=O)c1.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one?
The InChIKey is DXQDYGDLAOAZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-15(31)29-9-7-16(8-10-29)14-30-22(32)24(2,28-23(30)26)18-6-4-5-17(11-18)19-12-21(25)27-13-20(19)33-3/h4-6,11-13,16H,7-10,14H2,1-3H3,(H2,26,28).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one?
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one has a molecular weight of 469.97 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-chloro-5-methoxy-4-pyridinyl)phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 89382048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).