About N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine
N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine (PubChem CID 70219697) has the molecular formula C25H28N6O3S
and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine.
Molecular Properties
| Compound Name | N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine |
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| PubChem CID | 70219697 |
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| Molecular Formula | C25H28N6O3S |
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| Molecular Weight | 492.61 g/mol |
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| Exact Mass | 492.19 |
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| IUPAC Name | N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine |
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| SMILES | CCc1c(OCCSCCn2c([N+](=O)[O-])cnc2C)ccnc1CNc1cnc2ccccc2c1 |
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| InChI | InChI=1S/C25H28N6O3S/c1-3-21-23(16-28-20-14-19-6-4-5-7-22(19)29-15-20)26-9-8-24(21)34-11-13-35-12-10-30-18(2)27-17-25(30)31(32)33/h4-9,14-15,17,28H,3,10-13,16H2,1-2H3 |
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| InChIKey | GEWDRPYXBQFHSJ-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 108.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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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 | 492.61 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine?
The IUPAC name of N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine (CID 70219697) is N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine.
What is the SMILES notation for N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine?
The canonical SMILES for N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine is CCc1c(OCCSCCn2c([N+](=O)[O-])cnc2C)ccnc1CNc1cnc2ccccc2c1.
What is the InChIKey of N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine?
The InChIKey is GEWDRPYXBQFHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-3-21-23(16-28-20-14-19-6-4-5-7-22(19)29-15-20)26-9-8-24(21)34-11-13-35-12-10-30-18(2)27-17-25(30)31(32)33/h4-9,14-15,17,28H,3,10-13,16H2,1-2H3.
What are the key properties of N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine?
N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine has a molecular weight of 492.61 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-4-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine is sourced from PubChem (CID 70219697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).