About 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (PubChem CID 58799365) has the molecular formula C30H29ClN4O3
and a molecular weight of 529.04 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.
Molecular Properties
| Compound Name | 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one |
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| PubChem CID | 58799365 |
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| Molecular Formula | C30H29ClN4O3 |
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| Molecular Weight | 529.04 g/mol |
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| Exact Mass | 528.19 |
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| IUPAC Name | 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one |
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| SMILES | Cn1cncc1C(O)(c1ccc(CNCCO)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C |
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| InChI | InChI=1S/C30H29ClN4O3/c1-34-19-33-18-28(34)30(38,22-8-6-20(7-9-22)17-32-12-13-36)23-10-11-27-26(15-23)25(16-29(37)35(27)2)21-4-3-5-24(31)14-21/h3-11,14-16,18-19,32,36,38H,12-13,17H2,1-2H3 |
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| InChIKey | RSLZTBDEKMWLQM-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 92.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.04 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 3 |
| 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 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The IUPAC name of 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (CID 58799365) is 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The canonical SMILES for 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is Cn1cncc1C(O)(c1ccc(CNCCO)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C.
What is the InChIKey of 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The InChIKey is RSLZTBDEKMWLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-34-19-33-18-28(34)30(38,22-8-6-20(7-9-22)17-32-12-13-36)23-10-11-27-26(15-23)25(16-29(37)35(27)2)21-4-3-5-24(31)14-21/h3-11,14-16,18-19,32,36,38H,12-13,17H2,1-2H3.
What are the key properties of 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one has a molecular weight of 529.04 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 58799365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).