About N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide
N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide (PubChem CID 140615078) has the molecular formula C28H32ClFN4O3
and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide.
Molecular Properties
| Compound Name | N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide |
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| PubChem CID | 140615078 |
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| Molecular Formula | C28H32ClFN4O3 |
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| Molecular Weight | 527.04 g/mol |
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| Exact Mass | 526.21 |
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| IUPAC Name | N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide |
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| SMILES | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NCN(C)CCNC(=O)C1CCCCC1 |
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| InChI | InChI=1S/C28H32ClFN4O3/c1-17(35)22-15-32-25-9-8-19(20-13-23(29)27(36)24(30)14-20)12-21(25)26(22)33-16-34(2)11-10-31-28(37)18-6-4-3-5-7-18/h8-9,12-15,18,36H,3-7,10-11,16H2,1-2H3,(H,31,37)(H,32,33) |
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| InChIKey | FOMBFRHWRPUDEV-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 94.56 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.04 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide (CID 140615078) is N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide is CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NCN(C)CCNC(=O)C1CCCCC1.
What is the InChIKey of N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide?
The InChIKey is FOMBFRHWRPUDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O3/c1-17(35)22-15-32-25-9-8-19(20-13-23(29)27(36)24(30)14-20)12-21(25)26(22)33-16-34(2)11-10-31-28(37)18-6-4-3-5-7-18/h8-9,12-15,18,36H,3-7,10-11,16H2,1-2H3,(H,31,37)(H,32,33).
What are the key properties of N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide?
N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide has a molecular weight of 527.04 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]methyl-methylamino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 140615078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).