bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate

C62H80F2N4O12 — CID 88593008

IUPACbis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate
SMILESCCCOc1ccc(C(OC(=O)C(=O)OC(C(=O)N(CCc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)c2ccc(OCCC)cc2)C(=O)N(CCc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)cc1
InChIInChI=1S/C62H80F2N4O12/c1-3-39-73-53-19-11-47(12-20-53)57(59(69)67(37-23-45-7-15-49(63)16-8-45)51-25-31-65(32-26-51)35-29-55-75-41-5-42-76-55)79-61(71)62(72)80-58(48-13-21-54(22-14-48)74-40-4-2)60(70)68(38-24-46-9-17-50(64)18-10-46)52-27-33-66(34-28-52)36-30-56-77-43-6-44-78-56/h7-22,51-52,55-58H,3-6,23-44H2,1-2H3
InChIKeyXWWGHSZMECDBDD-UHFFFAOYSA-N
MW1111.33 g/mol
LogP8.79
Rot. Bonds26

About bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate

bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate (PubChem CID 88593008) has the molecular formula C62H80F2N4O12 and a molecular weight of 1111.33 g/mol. Its IUPAC name is bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate.

Molecular Properties

Compound Namebis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate
PubChem CID88593008
Molecular FormulaC62H80F2N4O12
Molecular Weight1111.33 g/mol
Exact Mass1110.57
IUPAC Namebis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate
SMILESCCCOc1ccc(C(OC(=O)C(=O)OC(C(=O)N(CCc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)c2ccc(OCCC)cc2)C(=O)N(CCc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)cc1
InChIInChI=1S/C62H80F2N4O12/c1-3-39-73-53-19-11-47(12-20-53)57(59(69)67(37-23-45-7-15-49(63)16-8-45)51-25-31-65(32-26-51)35-29-55-75-41-5-42-76-55)79-61(71)62(72)80-58(48-13-21-54(22-14-48)74-40-4-2)60(70)68(38-24-46-9-17-50(64)18-10-46)52-27-33-66(34-28-52)36-30-56-77-43-6-44-78-56/h7-22,51-52,55-58H,3-6,23-44H2,1-2H3
InChIKeyXWWGHSZMECDBDD-UHFFFAOYSA-N
XLogP8.79
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.33
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate?
The IUPAC name of bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate (CID 88593008) is bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate.
What is the SMILES notation for bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate?
The canonical SMILES for bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate is CCCOc1ccc(C(OC(=O)C(=O)OC(C(=O)N(CCc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)c2ccc(OCCC)cc2)C(=O)N(CCc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)cc1.
What is the InChIKey of bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate?
The InChIKey is XWWGHSZMECDBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H80F2N4O12/c1-3-39-73-53-19-11-47(12-20-53)57(59(69)67(37-23-45-7-15-49(63)16-8-45)51-25-31-65(32-26-51)35-29-55-75-41-5-42-76-55)79-61(71)62(72)80-58(48-13-21-54(22-14-48)74-40-4-2)60(70)68(38-24-46-9-17-50(64)18-10-46)52-27-33-66(34-28-52)36-30-56-77-43-6-44-78-56/h7-22,51-52,55-58H,3-6,23-44H2,1-2H3.
What are the key properties of bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate?
bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate has a molecular weight of 1111.33 g/mol, XLogP of 8.79, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate is sourced from PubChem (CID 88593008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).