ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate

C44H57F3N6O11 — CID 59760231

IUPACditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cc(OCC(=O)NCCc3ccc(/N=C/OC(F)(F)F)cc3)cc2OC)cc(CN2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C44H57F3N6O11/c1-42(2,3)63-40(56)52-18-16-51(17-19-53(21-20-52)41(57)64-43(4,5)6)26-32-22-30(23-34(50-32)39(55)60-9)38-35(58-7)24-33(25-36(38)59-8)61-27-37(54)48-15-14-29-10-12-31(13-11-29)49-28-62-44(45,46)47/h10-13,22-25,28H,14-21,26-27H2,1-9H3,(H,48,54)/b49-28+
InChIKeyWLOYUINYRLQXLI-GBIUOOPFSA-N
MW902.96 g/mol
LogP6.78
Rot. Bonds14

About ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate

ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate (PubChem CID 59760231) has the molecular formula C44H57F3N6O11 and a molecular weight of 902.96 g/mol. Its IUPAC name is ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
PubChem CID59760231
Molecular FormulaC44H57F3N6O11
Molecular Weight902.96 g/mol
Exact Mass902.40
IUPAC Nameditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cc(OCC(=O)NCCc3ccc(/N=C/OC(F)(F)F)cc3)cc2OC)cc(CN2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C44H57F3N6O11/c1-42(2,3)63-40(56)52-18-16-51(17-19-53(21-20-52)41(57)64-43(4,5)6)26-32-22-30(23-34(50-32)39(55)60-9)38-35(58-7)24-33(25-36(38)59-8)61-27-37(54)48-15-14-29-10-12-31(13-11-29)49-28-62-44(45,46)47/h10-13,22-25,28H,14-21,26-27H2,1-9H3,(H,48,54)/b49-28+
InChIKeyWLOYUINYRLQXLI-GBIUOOPFSA-N
XLogP6.78
TPSA179.89 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.96
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate
CID 59760223
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
tert-butyl 2-[4-[2,6-bis(bromomethyl)-4-pyridinyl]-3,5-dimethoxyphenoxy]acetate
CID 69320998
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
methyl 4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]benzoate
CID 36774109
tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 59375904
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
CID 45181759
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate (CID 59760231) is ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate is COC(=O)c1cc(-c2c(OC)cc(OCC(=O)NCCc3ccc(/N=C/OC(F)(F)F)cc3)cc2OC)cc(CN2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate?
The InChIKey is WLOYUINYRLQXLI-GBIUOOPFSA-N. The full InChI is InChI=1S/C44H57F3N6O11/c1-42(2,3)63-40(56)52-18-16-51(17-19-53(21-20-52)41(57)64-43(4,5)6)26-32-22-30(23-34(50-32)39(55)60-9)38-35(58-7)24-33(25-36(38)59-8)61-27-37(54)48-15-14-29-10-12-31(13-11-29)49-28-62-44(45,46)47/h10-13,22-25,28H,14-21,26-27H2,1-9H3,(H,48,54)/b49-28+.
What are the key properties of ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate?
ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate has a molecular weight of 902.96 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate is sourced from PubChem (CID 59760231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).