bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate

C64H80F2N8O6 — CID 87903484

IUPACbis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate
SMILESCCN1CCC(CNC(=O)Cc2ccc3c(OC(=O)C(=O)Oc4cn(C5CCN(CCc6ccc(F)cc6)CC5)c5cc(CC(=O)NCC6CCN(CC)CC6)ccc45)cn(C4CCN(CCc5ccc(F)cc5)CC4)c3c2)CC1
InChIInChI=1S/C64H80F2N8O6/c1-3-69-27-19-47(20-28-69)41-67-61(75)39-49-9-15-55-57(37-49)73(53-23-33-71(34-24-53)31-17-45-5-11-51(65)12-6-45)43-59(55)79-63(77)64(78)80-60-44-74(54-25-35-72(36-26-54)32-18-46-7-13-52(66)14-8-46)58-38-50(10-16-56(58)60)40-62(76)68-42-48-21-29-70(4-2)30-22-48/h5-16,37-38,43-44,47-48,53-54H,3-4,17-36,39-42H2,1-2H3,(H,67,75)(H,68,76)
InChIKeyLPYXDHINMYKZQF-UHFFFAOYSA-N
MW1095.39 g/mol
LogP8.93
Rot. Bonds20

About bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate

bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate (PubChem CID 87903484) has the molecular formula C64H80F2N8O6 and a molecular weight of 1095.39 g/mol. Its IUPAC name is bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate.

Molecular Properties

Compound Namebis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate
PubChem CID87903484
Molecular FormulaC64H80F2N8O6
Molecular Weight1095.39 g/mol
Exact Mass1094.62
IUPAC Namebis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate
SMILESCCN1CCC(CNC(=O)Cc2ccc3c(OC(=O)C(=O)Oc4cn(C5CCN(CCc6ccc(F)cc6)CC5)c5cc(CC(=O)NCC6CCN(CC)CC6)ccc45)cn(C4CCN(CCc5ccc(F)cc5)CC4)c3c2)CC1
InChIInChI=1S/C64H80F2N8O6/c1-3-69-27-19-47(20-28-69)41-67-61(75)39-49-9-15-55-57(37-49)73(53-23-33-71(34-24-53)31-17-45-5-11-51(65)12-6-45)43-59(55)79-63(77)64(78)80-60-44-74(54-25-35-72(36-26-54)32-18-46-7-13-52(66)14-8-46)58-38-50(10-16-56(58)60)40-62(76)68-42-48-21-29-70(4-2)30-22-48/h5-16,37-38,43-44,47-48,53-54H,3-4,17-36,39-42H2,1-2H3,(H,67,75)(H,68,76)
InChIKeyLPYXDHINMYKZQF-UHFFFAOYSA-N
XLogP8.93
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.39
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?
The IUPAC name of bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate (CID 87903484) is bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate.
What is the SMILES notation for bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?
The canonical SMILES for bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate is CCN1CCC(CNC(=O)Cc2ccc3c(OC(=O)C(=O)Oc4cn(C5CCN(CCc6ccc(F)cc6)CC5)c5cc(CC(=O)NCC6CCN(CC)CC6)ccc45)cn(C4CCN(CCc5ccc(F)cc5)CC4)c3c2)CC1.
What is the InChIKey of bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?
The InChIKey is LPYXDHINMYKZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80F2N8O6/c1-3-69-27-19-47(20-28-69)41-67-61(75)39-49-9-15-55-57(37-49)73(53-23-33-71(34-24-53)31-17-45-5-11-51(65)12-6-45)43-59(55)79-63(77)64(78)80-60-44-74(54-25-35-72(36-26-54)32-18-46-7-13-52(66)14-8-46)58-38-50(10-16-56(58)60)40-62(76)68-42-48-21-29-70(4-2)30-22-48/h5-16,37-38,43-44,47-48,53-54H,3-4,17-36,39-42H2,1-2H3,(H,67,75)(H,68,76).
What are the key properties of bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?
bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate has a molecular weight of 1095.39 g/mol, XLogP of 8.93, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate is sourced from PubChem (CID 87903484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).