About N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide
N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide (PubChem CID 154720466) has the molecular formula C26H30N5O5S+
and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide.
Molecular Properties
| Compound Name | N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide |
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| PubChem CID | 154720466 |
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| Molecular Formula | C26H30N5O5S+ |
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| Molecular Weight | 524.62 g/mol |
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| Exact Mass | 524.20 |
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| IUPAC Name | N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide |
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| SMILES | CC[N+]1(Cc2ccc3ccc(O)c(C#N)c3n2)CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC |
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| InChI | InChI=1S/C26H29N5O5S/c1-3-31(16-18-8-6-17-7-10-23(32)22(14-27)25(17)30-18)12-4-5-19(31)15-29-26(33)21-13-20(37(28,34)35)9-11-24(21)36-2/h6-11,13,19H,3-5,12,15-16H2,1-2H3,(H3-,28,29,30,32,33,34,35)/p+1 |
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| InChIKey | AFQKGMXHTIKLPH-UHFFFAOYSA-O |
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| XLogP | 2.40 |
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| TPSA | 155.40 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.62 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide?
The IUPAC name of N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide (CID 154720466) is N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide.
What is the SMILES notation for N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide?
The canonical SMILES for N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide is CC[N+]1(Cc2ccc3ccc(O)c(C#N)c3n2)CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC.
What is the InChIKey of N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide?
The InChIKey is AFQKGMXHTIKLPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N5O5S/c1-3-31(16-18-8-6-17-7-10-23(32)22(14-27)25(17)30-18)12-4-5-19(31)15-29-26(33)21-13-20(37(28,34)35)9-11-24(21)36-2/h6-11,13,19H,3-5,12,15-16H2,1-2H3,(H3-,28,29,30,32,33,34,35)/p+1.
What are the key properties of N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide?
N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide has a molecular weight of 524.62 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(8-cyano-7-hydroxyquinolin-2-yl)methyl]-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide is sourced from PubChem (CID 154720466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).