About ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 23296414) has the molecular formula C32H31N5O4S
and a molecular weight of 581.70 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate |
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| PubChem CID | 23296414 |
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| Molecular Formula | C32H31N5O4S |
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| Molecular Weight | 581.70 g/mol |
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| Exact Mass | 581.21 |
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| IUPAC Name | ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate |
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| SMILES | [H]/N=C(\N)c1ccc(CCc2cc(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1 |
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| InChI | InChI=1S/C32H31N5O4S/c1-3-41-30(38)20-37(42(39,40)29-8-4-6-23-7-5-17-35-31(23)29)26-15-16-27-21(2)18-25(36-28(27)19-26)14-11-22-9-12-24(13-10-22)32(33)34/h4-10,12-13,15-19H,3,11,14,20H2,1-2H3,(H3,33,34) |
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| InChIKey | NBSYZVPBCQOYOJ-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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| TPSA | 139.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 581.70 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate (CID 23296414) is ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate is [H]/N=C(\N)c1ccc(CCc2cc(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1.
What is the InChIKey of ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is NBSYZVPBCQOYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4S/c1-3-41-30(38)20-37(42(39,40)29-8-4-6-23-7-5-17-35-31(23)29)26-15-16-27-21(2)18-25(36-28(27)19-26)14-11-22-9-12-24(13-10-22)32(33)34/h4-10,12-13,15-19H,3,11,14,20H2,1-2H3,(H3,33,34).
What are the key properties of ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 581.70 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 23296414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).