About methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride
methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride (PubChem CID 139635924) has the molecular formula C24H30ClN3O6S
and a molecular weight of 524.04 g/mol. Its IUPAC name is methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride.
Molecular Properties
| Compound Name | methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride |
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| PubChem CID | 139635924 |
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| Molecular Formula | C24H30ClN3O6S |
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| Molecular Weight | 524.04 g/mol |
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| Exact Mass | 523.15 |
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| IUPAC Name | methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride |
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| SMILES | COC(=O)CCc1ccc(OCC(O)CNCCNS(=O)(=O)c2cccc3cnccc23)cc1.Cl |
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| InChI | InChI=1S/C24H29N3O6S.ClH/c1-32-24(29)10-7-18-5-8-21(9-6-18)33-17-20(28)16-26-13-14-27-34(30,31)23-4-2-3-19-15-25-12-11-22(19)23;/h2-6,8-9,11-12,15,20,26-28H,7,10,13-14,16-17H2,1H3;1H |
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| InChIKey | NRTBFXGZRBCYDW-UHFFFAOYSA-N |
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| XLogP | 2.07 |
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| TPSA | 126.85 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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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 | 524.04 |
| LogP ≤ 5 | 2.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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 methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride (CID 139635924) is methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride is COC(=O)CCc1ccc(OCC(O)CNCCNS(=O)(=O)c2cccc3cnccc23)cc1.Cl.
What is the InChIKey of methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride?
The InChIKey is NRTBFXGZRBCYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S.ClH/c1-32-24(29)10-7-18-5-8-21(9-6-18)33-17-20(28)16-26-13-14-27-34(30,31)23-4-2-3-19-15-25-12-11-22(19)23;/h2-6,8-9,11-12,15,20,26-28H,7,10,13-14,16-17H2,1H3;1H.
What are the key properties of methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride?
methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride has a molecular weight of 524.04 g/mol, XLogP of 2.07, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-hydroxy-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]propoxy]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 139635924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).