6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
C40H45F3N6O2 — CID 178119104
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCOc1ccc(CN2CC[C@]3(CCN([C@H](C)c4cc5c(c(C(F)(F)F)c4)CN(c4cccc(C6(c7nncn7C)CC(C)C6)c4)C5=O)C3)C2)cc1
InChIInChI=1S/C40H45F3N6O2/c1-26-19-39(20-26,37-45-44-25-46(37)3)30-6-5-7-31(18-30)49-22-34-33(36(49)50)16-29(17-35(34)40(41,42)43)27(2)48-15-13-38(24-48)12-14-47(23-38)21-28-8-10-32(51-4)11-9-28/h5-11,16-18,25-27H,12-15,19-24H2,1-4H3/t26?,27-,38+,39?/m1/s1
InChIKeyRIURQGJHYGIOCC-WUXXLNRPSA-N
MW698.83 g/mol
LogP7.38
Rot. Bonds8
About 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119104) has the molecular formula C40H45F3N6O2 and a molecular weight of 698.83 g/mol. Its IUPAC name is 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one |
|---|---|
| PubChem CID | 178119104 |
| Molecular Formula | C40H45F3N6O2 |
| Molecular Weight | 698.83 g/mol |
| Exact Mass | 698.36 |
| IUPAC Name | 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one |
| SMILES | COc1ccc(CN2CC[C@]3(CCN([C@H](C)c4cc5c(c(C(F)(F)F)c4)CN(c4cccc(C6(c7nncn7C)CC(C)C6)c4)C5=O)C3)C2)cc1 |
| InChI | InChI=1S/C40H45F3N6O2/c1-26-19-39(20-26,37-45-44-25-46(37)3)30-6-5-7-31(18-30)49-22-34-33(36(49)50)16-29(17-35(34)40(41,42)43)27(2)48-15-13-38(24-48)12-14-47(23-38)21-28-8-10-32(51-4)11-9-28/h5-11,16-18,25-27H,12-15,19-24H2,1-4H3/t26?,27-,38+,39?/m1/s1 |
| InChIKey | RIURQGJHYGIOCC-WUXXLNRPSA-N |
| XLogP | 7.38 |
| TPSA | 66.73 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 698.83 |
| LogP ≤ 5 | 7.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119104) is 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is COc1ccc(CN2CC[C@]3(CCN([C@H](C)c4cc5c(c(C(F)(F)F)c4)CN(c4cccc(C6(c7nncn7C)CC(C)C6)c4)C5=O)C3)C2)cc1.
What is the InChIKey of 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is RIURQGJHYGIOCC-WUXXLNRPSA-N. The full InChI is InChI=1S/C40H45F3N6O2/c1-26-19-39(20-26,37-45-44-25-46(37)3)30-6-5-7-31(18-30)49-22-34-33(36(49)50)16-29(17-35(34)40(41,42)43)27(2)48-15-13-38(24-48)12-14-47(23-38)21-28-8-10-32(51-4)11-9-28/h5-11,16-18,25-27H,12-15,19-24H2,1-4H3/t26?,27-,38+,39?/m1/s1.
What are the key properties of 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 698.83 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[(5S)-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 178119104 — identifiers, structure, computed properties (public domain)
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