About [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate
[(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate (PubChem CID 59684267) has the molecular formula C25H29ClN2O6S
and a molecular weight of 521.04 g/mol. Its IUPAC name is [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate.
Molecular Properties
| Compound Name | [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate |
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| PubChem CID | 59684267 |
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| Molecular Formula | C25H29ClN2O6S |
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| Molecular Weight | 521.04 g/mol |
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| Exact Mass | 520.14 |
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| IUPAC Name | [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate |
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| SMILES | CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cc2ccc(OC[C@@H](C)COS(C)(=O)=O)cc2c1=O |
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| InChI | InChI=1S/C25H29ClN2O6S/c1-16(2)27-24(29)13-28-23(19-6-5-7-20(26)10-19)11-18-8-9-21(12-22(18)25(28)30)33-14-17(3)15-34-35(4,31)32/h5-12,16-17H,13-15H2,1-4H3,(H,27,29)/t17-/m1/s1 |
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| InChIKey | XLFWLXIWCXWMCT-QGZVFWFLSA-N |
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| XLogP | 3.84 |
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| TPSA | 103.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.04 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate?
The IUPAC name of [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate (CID 59684267) is [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate.
What is the SMILES notation for [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate?
The canonical SMILES for [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate is CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cc2ccc(OC[C@@H](C)COS(C)(=O)=O)cc2c1=O.
What is the InChIKey of [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate?
The InChIKey is XLFWLXIWCXWMCT-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29ClN2O6S/c1-16(2)27-24(29)13-28-23(19-6-5-7-20(26)10-19)11-18-8-9-21(12-22(18)25(28)30)33-14-17(3)15-34-35(4,31)32/h5-12,16-17H,13-15H2,1-4H3,(H,27,29)/t17-/m1/s1.
What are the key properties of [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate?
[(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate has a molecular weight of 521.04 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[3-(3-chlorophenyl)-1-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]isoquinolin-7-yl]oxy-2-methylpropyl] methanesulfonate is sourced from PubChem (CID 59684267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).