2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate

C58H59F3N8O10S2 — CID 170083972

IUPAC2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OCCC3CCCC3)CC2)ccc1NS(=O)(=O)c1cccc2cc(-c3cc(S(=O)(=O)Nc4ccc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)c(OC)c4)c4ncccc4c3)cnc12
InChIInChI=1S/C58H59F3N8O10S2/c1-77-49-35-46(17-18-47(49)56(71)68-24-22-66(23-25-68)37-39-12-15-45(16-13-39)58(59,60)61)64-81(75,76)52-34-43(31-41-10-6-21-62-54(41)52)44-32-40-9-5-11-51(53(40)63-36-44)80(73,74)65-48-19-14-42(33-50(48)78-2)55(70)67-26-28-69(29-27-67)57(72)79-30-20-38-7-3-4-8-38/h5-6,9-19,21,31-36,38,64-65H,3-4,7-8,20,22-30,37H2,1-2H3
InChIKeyIQUWMUOKUWRUHY-UHFFFAOYSA-N
MW1149.28 g/mol
LogP9.52
Rot. Bonds16

About 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate

2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate (PubChem CID 170083972) has the molecular formula C58H59F3N8O10S2 and a molecular weight of 1149.28 g/mol. Its IUPAC name is 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate
PubChem CID170083972
Molecular FormulaC58H59F3N8O10S2
Molecular Weight1149.28 g/mol
Exact Mass1148.37
IUPAC Name2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OCCC3CCCC3)CC2)ccc1NS(=O)(=O)c1cccc2cc(-c3cc(S(=O)(=O)Nc4ccc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)c(OC)c4)c4ncccc4c3)cnc12
InChIInChI=1S/C58H59F3N8O10S2/c1-77-49-35-46(17-18-47(49)56(71)68-24-22-66(23-25-68)37-39-12-15-45(16-13-39)58(59,60)61)64-81(75,76)52-34-43(31-41-10-6-21-62-54(41)52)44-32-40-9-5-11-51(53(40)63-36-44)80(73,74)65-48-19-14-42(33-50(48)78-2)55(70)67-26-28-69(29-27-67)57(72)79-30-20-38-7-3-4-8-38/h5-6,9-19,21,31-36,38,64-65H,3-4,7-8,20,22-30,37H2,1-2H3
InChIKeyIQUWMUOKUWRUHY-UHFFFAOYSA-N
XLogP9.52
TPSA209.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.28
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate (CID 170083972) is 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate is COc1cc(C(=O)N2CCN(C(=O)OCCC3CCCC3)CC2)ccc1NS(=O)(=O)c1cccc2cc(-c3cc(S(=O)(=O)Nc4ccc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)c(OC)c4)c4ncccc4c3)cnc12.
What is the InChIKey of 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate?
The InChIKey is IQUWMUOKUWRUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59F3N8O10S2/c1-77-49-35-46(17-18-47(49)56(71)68-24-22-66(23-25-68)37-39-12-15-45(16-13-39)58(59,60)61)64-81(75,76)52-34-43(31-41-10-6-21-62-54(41)52)44-32-40-9-5-11-51(53(40)63-36-44)80(73,74)65-48-19-14-42(33-50(48)78-2)55(70)67-26-28-69(29-27-67)57(72)79-30-20-38-7-3-4-8-38/h5-6,9-19,21,31-36,38,64-65H,3-4,7-8,20,22-30,37H2,1-2H3.
What are the key properties of 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate?
2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate has a molecular weight of 1149.28 g/mol, XLogP of 9.52, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylethyl 4-[3-methoxy-4-[[3-[8-[[3-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170083972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).