About N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 70202371) has the molecular formula C29H36ClN3O6
and a molecular weight of 558.08 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide |
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| PubChem CID | 70202371 |
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| Molecular Formula | C29H36ClN3O6 |
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| Molecular Weight | 558.08 g/mol |
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| Exact Mass | 557.23 |
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| IUPAC Name | N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide |
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| SMILES | COCCOCCOC(CNC(=O)c1c[nH]c2ccc(CN3CCOCC3)cc2c1=O)Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C29H36ClN3O6/c1-36-12-13-38-14-15-39-24(16-21-2-5-23(30)6-3-21)18-32-29(35)26-19-31-27-7-4-22(17-25(27)28(26)34)20-33-8-10-37-11-9-33/h2-7,17,19,24H,8-16,18,20H2,1H3,(H,31,34)(H,32,35) |
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| InChIKey | DIPMDOVGNRMCDN-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 102.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.08 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide (CID 70202371) is N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide is COCCOCCOC(CNC(=O)c1c[nH]c2ccc(CN3CCOCC3)cc2c1=O)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is DIPMDOVGNRMCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O6/c1-36-12-13-38-14-15-39-24(16-21-2-5-23(30)6-3-21)18-32-29(35)26-19-31-27-7-4-22(17-25(27)28(26)34)20-33-8-10-37-11-9-33/h2-7,17,19,24H,8-16,18,20H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?
N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 558.08 g/mol, XLogP of 3.03, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 70202371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).