About 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid
5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid (PubChem CID 90095044) has the molecular formula C32H32FN3O4
and a molecular weight of 541.62 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid.
Molecular Properties
| Compound Name | 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid |
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| PubChem CID | 90095044 |
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| Molecular Formula | C32H32FN3O4 |
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| Molecular Weight | 541.62 g/mol |
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| Exact Mass | 541.24 |
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| IUPAC Name | 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid |
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| SMILES | C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)O)cc2c1 |
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| InChI | InChI=1S/C32H32FN3O4/c1-22-21-34(26-7-3-2-4-8-26)17-18-35(22)31(39)23-11-16-29-24(19-23)20-28(9-5-6-10-30(37)38)36(32(29)40)27-14-12-25(33)13-15-27/h2-4,7-8,11-16,19-20,22H,5-6,9-10,17-18,21H2,1H3,(H,37,38)/t22-/m1/s1 |
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| InChIKey | TZMLDGMDXWLXMA-JOCHJYFZSA-N |
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| XLogP | 5.28 |
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| TPSA | 82.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.62 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid (CID 90095044) is 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid is C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)O)cc2c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The InChIKey is TZMLDGMDXWLXMA-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H32FN3O4/c1-22-21-34(26-7-3-2-4-8-26)17-18-35(22)31(39)23-11-16-29-24(19-23)20-28(9-5-6-10-30(37)38)36(32(29)40)27-14-12-25(33)13-15-27/h2-4,7-8,11-16,19-20,22H,5-6,9-10,17-18,21H2,1H3,(H,37,38)/t22-/m1/s1.
What are the key properties of 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid has a molecular weight of 541.62 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 90095044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).