About methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid
methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid (PubChem CID 162336448) has the molecular formula C30H25ClN4O7
and a molecular weight of 589.00 g/mol. Its IUPAC name is methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid.
Molecular Properties
| Compound Name | methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid |
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| PubChem CID | 162336448 |
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| Molecular Formula | C30H25ClN4O7 |
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| Molecular Weight | 589.00 g/mol |
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| Exact Mass | 588.14 |
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| IUPAC Name | methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid |
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| SMILES | COC(=O)c1c(N)ncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.O=C(O)C(=O)O |
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| InChI | InChI=1S/C28H23ClN4O3.C2H2O4/c1-32-23-13-10-19(14-22(23)21(15-24(32)34)17-6-4-3-5-7-17)25(18-8-11-20(29)12-9-18)33-16-31-27(30)26(33)28(35)36-2;3-1(4)2(5)6/h3-16,25H,30H2,1-2H3;(H,3,4)(H,5,6) |
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| InChIKey | RZNSUFHOJNOTPH-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 166.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.00 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid?
The IUPAC name of methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid (CID 162336448) is methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid.
What is the SMILES notation for methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid?
The canonical SMILES for methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid is COC(=O)c1c(N)ncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.O=C(O)C(=O)O.
What is the InChIKey of methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid?
The InChIKey is RZNSUFHOJNOTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3.C2H2O4/c1-32-23-13-10-19(14-22(23)21(15-24(32)34)17-6-4-3-5-7-17)25(18-8-11-20(29)12-9-18)33-16-31-27(30)26(33)28(35)36-2;3-1(4)2(5)6/h3-16,25H,30H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid?
methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid has a molecular weight of 589.00 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid is sourced from PubChem (CID 162336448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).