5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H48F2N8O6 — CID 155178190

IUPAC5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCCCCCN4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H48F2N8O6/c47-37-22-29(23-38(48)36(37)28-54-17-20-61-21-18-54)33-6-5-7-39-43(33)51-40(26-49-39)30-25-50-55(27-30)31-12-15-53(16-13-31)14-3-1-2-4-19-62-32-8-9-34-35(24-32)46(60)56(45(34)59)41-10-11-42(57)52-44(41)58/h5-9,22-27,31,41H,1-4,10-21,28H2,(H,52,57,58)
InChIKeyIIBZINBMIQGRRB-UHFFFAOYSA-N
MW846.94 g/mol
LogP5.95
Rot. Bonds14

About 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155178190) has the molecular formula C46H48F2N8O6 and a molecular weight of 846.94 g/mol. Its IUPAC name is 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID155178190
Molecular FormulaC46H48F2N8O6
Molecular Weight846.94 g/mol
Exact Mass846.37
IUPAC Name5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCCCCCN4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H48F2N8O6/c47-37-22-29(23-38(48)36(37)28-54-17-20-61-21-18-54)33-6-5-7-39-43(33)51-40(26-49-39)30-25-50-55(27-30)31-12-15-53(16-13-31)14-3-1-2-4-19-62-32-8-9-34-35(24-32)46(60)56(45(34)59)41-10-11-42(57)52-44(41)58/h5-9,22-27,31,41H,1-4,10-21,28H2,(H,52,57,58)
InChIKeyIIBZINBMIQGRRB-UHFFFAOYSA-N
XLogP5.95
TPSA152.09 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.94
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155178190) is 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCCCCCN4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is IIBZINBMIQGRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F2N8O6/c47-37-22-29(23-38(48)36(37)28-54-17-20-61-21-18-54)33-6-5-7-39-43(33)51-40(26-49-39)30-25-50-55(27-30)31-12-15-53(16-13-31)14-3-1-2-4-19-62-32-8-9-34-35(24-32)46(60)56(45(34)59)41-10-11-42(57)52-44(41)58/h5-9,22-27,31,41H,1-4,10-21,28H2,(H,52,57,58).
What are the key properties of 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 846.94 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155178190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).