About 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one
3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one (PubChem CID 91452225) has the molecular formula C37H49F3N2O
and a molecular weight of 594.81 g/mol. Its IUPAC name is 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one.
Molecular Properties
| Compound Name | 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one |
|---|
| PubChem CID | 91452225 |
|---|
| Molecular Formula | C37H49F3N2O |
|---|
| Molecular Weight | 594.81 g/mol |
|---|
| Exact Mass | 594.38 |
|---|
| IUPAC Name | 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one |
|---|
| SMILES | C/C(=N\CCC(C)C)c1ccc(CC2CC(=O)C(c3ccc(C(F)(F)F)cc3)=NC3(CCC(C(C)(C)C)CC3)C2C)cc1 |
|---|
| InChI | InChI=1S/C37H49F3N2O/c1-24(2)18-21-41-26(4)28-10-8-27(9-11-28)22-30-23-33(43)34(29-12-14-32(15-13-29)37(38,39)40)42-36(25(30)3)19-16-31(17-20-36)35(5,6)7/h8-15,24-25,30-31H,16-23H2,1-7H3/b41-26+ |
|---|
| InChIKey | LYWRRBJSOPMMDQ-MMFILIDRSA-N |
|---|
| XLogP | 9.79 |
|---|
| TPSA | 41.79 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 594.81 |
| LogP ≤ 5 | 9.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one?
The IUPAC name of 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one (CID 91452225) is 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one.
What is the SMILES notation for 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one?
The canonical SMILES for 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one is C/C(=N\CCC(C)C)c1ccc(CC2CC(=O)C(c3ccc(C(F)(F)F)cc3)=NC3(CCC(C(C)(C)C)CC3)C2C)cc1.
What is the InChIKey of 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one?
The InChIKey is LYWRRBJSOPMMDQ-MMFILIDRSA-N. The full InChI is InChI=1S/C37H49F3N2O/c1-24(2)18-21-41-26(4)28-10-8-27(9-11-28)22-30-23-33(43)34(29-12-14-32(15-13-29)37(38,39)40)42-36(25(30)3)19-16-31(17-20-36)35(5,6)7/h8-15,24-25,30-31H,16-23H2,1-7H3/b41-26+.
What are the key properties of 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one?
3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one has a molecular weight of 594.81 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one is sourced from PubChem (CID 91452225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).