2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

C46H50F2N8O6 — CID 155177715

IUPAC2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1Cc2ccc(OCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)cc2C1=O
InChIInChI=1S/C46H50F2N8O6/c47-38-22-31(23-39(48)37(38)29-53-16-20-61-21-17-53)35-6-4-7-40-44(35)52-41(26-50-40)32-25-51-56(28-32)33-12-14-54(15-13-33)43(58)9-2-1-3-19-62-34-11-10-30-27-55(46(60)36(30)24-34)42(45(49)59)8-5-18-57/h4,6-7,10-11,18,22-26,28,33,42H,1-3,5,8-9,12-17,19-21,27,29H2,(H2,49,59)
InChIKeyTVMDIAWRTFQIFM-UHFFFAOYSA-N
MW848.95 g/mol
LogP5.86
Rot. Bonds17

About 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (PubChem CID 155177715) has the molecular formula C46H50F2N8O6 and a molecular weight of 848.95 g/mol. Its IUPAC name is 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
PubChem CID155177715
Molecular FormulaC46H50F2N8O6
Molecular Weight848.95 g/mol
Exact Mass848.38
IUPAC Name2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1Cc2ccc(OCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)cc2C1=O
InChIInChI=1S/C46H50F2N8O6/c47-38-22-31(23-39(48)37(38)29-53-16-20-61-21-17-53)35-6-4-7-40-44(35)52-41(26-50-40)32-25-51-56(28-32)33-12-14-54(15-13-33)43(58)9-2-1-3-19-62-34-11-10-30-27-55(46(60)36(30)24-34)42(45(49)59)8-5-18-57/h4,6-7,10-11,18,22-26,28,33,42H,1-3,5,8-9,12-17,19-21,27,29H2,(H2,49,59)
InChIKeyTVMDIAWRTFQIFM-UHFFFAOYSA-N
XLogP5.86
TPSA166.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The IUPAC name of 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (CID 155177715) is 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is NC(=O)C(CCC=O)N1Cc2ccc(OCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)cc2C1=O.
What is the InChIKey of 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The InChIKey is TVMDIAWRTFQIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N8O6/c47-38-22-31(23-39(48)37(38)29-53-16-20-61-21-17-53)35-6-4-7-40-44(35)52-41(26-50-40)32-25-51-56(28-32)33-12-14-54(15-13-33)43(58)9-2-1-3-19-62-34-11-10-30-27-55(46(60)36(30)24-34)42(45(49)59)8-5-18-57/h4,6-7,10-11,18,22-26,28,33,42H,1-3,5,8-9,12-17,19-21,27,29H2,(H2,49,59).
What are the key properties of 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide has a molecular weight of 848.95 g/mol, XLogP of 5.86, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 155177715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).