3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H48F2N10O5 — CID 155178296

IUPAC3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)c21
InChIInChI=1S/C45H48F2N10O5/c1-53-43-36(8-5-9-38(43)57(45(53)61)39-11-12-40(58)52-44(39)60)48-15-3-2-10-41(59)55-16-13-30(14-17-55)56-26-29(24-50-56)37-25-49-35-7-4-6-31(42(35)51-37)28-22-33(46)32(34(47)23-28)27-54-18-20-62-21-19-54/h4-9,22-26,30,39,48H,2-3,10-21,27H2,1H3,(H,52,58,60)
InChIKeyGSWWDIMEWJOHBT-UHFFFAOYSA-N
MW846.94 g/mol
LogP5.35
Rot. Bonds12

About 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155178296) has the molecular formula C45H48F2N10O5 and a molecular weight of 846.94 g/mol. Its IUPAC name is 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID155178296
Molecular FormulaC45H48F2N10O5
Molecular Weight846.94 g/mol
Exact Mass846.38
IUPAC Name3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)c21
InChIInChI=1S/C45H48F2N10O5/c1-53-43-36(8-5-9-38(43)57(45(53)61)39-11-12-40(58)52-44(39)60)48-15-3-2-10-41(59)55-16-13-30(14-17-55)56-26-29(24-50-56)37-25-49-35-7-4-6-31(42(35)51-37)28-22-33(46)32(34(47)23-28)27-54-18-20-62-21-19-54/h4-9,22-26,30,39,48H,2-3,10-21,27H2,1H3,(H,52,58,60)
InChIKeyGSWWDIMEWJOHBT-UHFFFAOYSA-N
XLogP5.35
TPSA161.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.94
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155178296) is 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)c21.
What is the InChIKey of 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is GSWWDIMEWJOHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N10O5/c1-53-43-36(8-5-9-38(43)57(45(53)61)39-11-12-40(58)52-44(39)60)48-15-3-2-10-41(59)55-16-13-30(14-17-55)56-26-29(24-50-56)37-25-49-35-7-4-6-31(42(35)51-37)28-22-33(46)32(34(47)23-28)27-54-18-20-62-21-19-54/h4-9,22-26,30,39,48H,2-3,10-21,27H2,1H3,(H,52,58,60).
What are the key properties of 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 846.94 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155178296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).