[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate

C39H47F3N2O10S2 — CID 58214214

IUPAC[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
SMILESC/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H47F3N2O10S2/c1-25(43-53-55(47,48)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)51-19-6-20-52-31-13-9-27(10-14-31)32(44-54-56(49,50)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3/h7-14,28-29H,6,15-24H2,1-5H3/b43-25+,44-32+
InChIKeyJBYOJLMGWRNCDI-HDEWIBBKSA-N
MW824.94 g/mol
LogP7.36
Rot. Bonds16

About [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate

[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate (PubChem CID 58214214) has the molecular formula C39H47F3N2O10S2 and a molecular weight of 824.94 g/mol. Its IUPAC name is [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
PubChem CID58214214
Molecular FormulaC39H47F3N2O10S2
Molecular Weight824.94 g/mol
Exact Mass824.26
IUPAC Name[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
SMILESC/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H47F3N2O10S2/c1-25(43-53-55(47,48)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)51-19-6-20-52-31-13-9-27(10-14-31)32(44-54-56(49,50)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3/h7-14,28-29H,6,15-24H2,1-5H3/b43-25+,44-32+
InChIKeyJBYOJLMGWRNCDI-HDEWIBBKSA-N
XLogP7.36
TPSA164.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.94
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate 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 [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate (CID 58214214) is [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate is C/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
The InChIKey is JBYOJLMGWRNCDI-HDEWIBBKSA-N. The full InChI is InChI=1S/C39H47F3N2O10S2/c1-25(43-53-55(47,48)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)51-19-6-20-52-31-13-9-27(10-14-31)32(44-54-56(49,50)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3/h7-14,28-29H,6,15-24H2,1-5H3/b43-25+,44-32+.
What are the key properties of [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate?
[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate has a molecular weight of 824.94 g/mol, XLogP of 7.36, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 58214214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).