About 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 155709991) has the molecular formula C30H34F3N5O2
and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.
Molecular Properties
| Compound Name | 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide |
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| PubChem CID | 155709991 |
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| Molecular Formula | C30H34F3N5O2 |
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| Molecular Weight | 553.63 g/mol |
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| Exact Mass | 553.27 |
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| IUPAC Name | 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide |
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| SMILES | [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H] |
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| InChI | InChI=1S/C30H34F3N5O2/c1-36(19-34)26(35)13-29(17-40-18-29)21-4-2-5-22(12-21)38-15-24-23(27(38)39)10-20(11-25(24)30(31,32)33)14-37-9-3-6-28(16-37)7-8-28/h2,4-5,10-12,19,34-35H,3,6-9,13-18H2,1H3/b34-19+,35-26- |
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| InChIKey | JBWLKIYHMHRDSW-MFESRNDXSA-N |
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| XLogP | 5.42 |
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| TPSA | 83.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.63 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (CID 155709991) is 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].
What is the InChIKey of 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is JBWLKIYHMHRDSW-MFESRNDXSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-36(19-34)26(35)13-29(17-40-18-29)21-4-2-5-22(12-21)38-15-24-23(27(38)39)10-20(11-25(24)30(31,32)33)14-37-9-3-6-28(16-37)7-8-28/h2,4-5,10-12,19,34-35H,3,6-9,13-18H2,1H3/b34-19+,35-26-.
What are the key properties of 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 553.63 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 155709991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).