2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

C64H69FN4O2S2 — CID 173183656

IUPAC2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCON=CCCC1C(c2ccc(F)cc2)CC2CCC1N2CCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H69FN4O2S2/c1-71-67-41-20-34-59-60(50-35-37-57(65)38-36-50)48-58-39-40-61(59)69(58)44-21-43-68(45-47-73-64(54-28-14-5-15-29-54,55-30-16-6-17-31-55)56-32-18-7-19-33-56)49-62(70)66-42-46-72-63(51-22-8-2-9-23-51,52-24-10-3-11-25-52)53-26-12-4-13-27-53/h2-19,22-33,35-38,41,58-61H,20-21,34,39-40,42-49H2,1H3,(H,66,70)
InChIKeyLNSKROXMOIOTLV-UHFFFAOYSA-N
MW1009.41 g/mol
LogP13.43
Rot. Bonds25

About 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 173183656) has the molecular formula C64H69FN4O2S2 and a molecular weight of 1009.41 g/mol. Its IUPAC name is 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID173183656
Molecular FormulaC64H69FN4O2S2
Molecular Weight1009.41 g/mol
Exact Mass1008.48
IUPAC Name2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCON=CCCC1C(c2ccc(F)cc2)CC2CCC1N2CCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H69FN4O2S2/c1-71-67-41-20-34-59-60(50-35-37-57(65)38-36-50)48-58-39-40-61(59)69(58)44-21-43-68(45-47-73-64(54-28-14-5-15-29-54,55-30-16-6-17-31-55)56-32-18-7-19-33-56)49-62(70)66-42-46-72-63(51-22-8-2-9-23-51,52-24-10-3-11-25-52)53-26-12-4-13-27-53/h2-19,22-33,35-38,41,58-61H,20-21,34,39-40,42-49H2,1H3,(H,66,70)
InChIKeyLNSKROXMOIOTLV-UHFFFAOYSA-N
XLogP13.43
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.41
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 173183656) is 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is CON=CCCC1C(c2ccc(F)cc2)CC2CCC1N2CCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is LNSKROXMOIOTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H69FN4O2S2/c1-71-67-41-20-34-59-60(50-35-37-57(65)38-36-50)48-58-39-40-61(59)69(58)44-21-43-68(45-47-73-64(54-28-14-5-15-29-54,55-30-16-6-17-31-55)56-32-18-7-19-33-56)49-62(70)66-42-46-72-63(51-22-8-2-9-23-51,52-24-10-3-11-25-52)53-26-12-4-13-27-53/h2-19,22-33,35-38,41,58-61H,20-21,34,39-40,42-49H2,1H3,(H,66,70).
What are the key properties of 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 1009.41 g/mol, XLogP of 13.43, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-fluorophenyl)-2-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 173183656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).