About 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 166630701) has the molecular formula C28H29F3N4O2
and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 166630701 |
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| Molecular Formula | C28H29F3N4O2 |
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| Molecular Weight | 510.56 g/mol |
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| Exact Mass | 510.22 |
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| IUPAC Name | 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea |
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| SMILES | C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccnc2ccc(OC)cc12 |
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| InChI | InChI=1S/C28H29F3N4O2/c1-3-17-16-35-13-11-18(17)14-25(35)26(22-10-12-32-24-9-8-21(37-2)15-23(22)24)34-27(36)33-20-6-4-19(5-7-20)28(29,30)31/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3,(H2,33,34,36)/t17?,18?,25?,26-/m0/s1 |
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| InChIKey | QDDDGYUORVSHNS-HOCOZBKFSA-N |
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| XLogP | 6.02 |
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| TPSA | 66.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 510.56 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 166630701) is 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QDDDGYUORVSHNS-HOCOZBKFSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-3-17-16-35-13-11-18(17)14-25(35)26(22-10-12-32-24-9-8-21(37-2)15-23(22)24)34-27(36)33-20-6-4-19(5-7-20)28(29,30)31/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3,(H2,33,34,36)/t17?,18?,25?,26-/m0/s1.
What are the key properties of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 510.56 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166630701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).