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

C46H47F2N9O6 — CID 162672899

IUPAC5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H47F2N9O6/c47-36-21-28(22-37(48)35(36)27-54-17-19-63-20-18-54)32-5-4-6-38-43(32)52-39(25-50-38)29-24-51-56(26-29)31-12-15-55(16-13-31)42(59)7-2-1-3-14-49-30-8-9-33-34(23-30)46(62)57(45(33)61)40-10-11-41(58)53-44(40)60/h4-6,8-9,21-26,31,40,49H,1-3,7,10-20,27H2,(H,53,58,60)
InChIKeyMVJXQKWCOJWQEU-UHFFFAOYSA-N
MW859.93 g/mol
LogP5.51
Rot. Bonds13

About 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-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]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162672899) has the molecular formula C46H47F2N9O6 and a molecular weight of 859.93 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]-6-oxohexyl]amino]-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]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162672899
Molecular FormulaC46H47F2N9O6
Molecular Weight859.93 g/mol
Exact Mass859.36
IUPAC Name5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H47F2N9O6/c47-36-21-28(22-37(48)35(36)27-54-17-19-63-20-18-54)32-5-4-6-38-43(32)52-39(25-50-38)29-24-51-56(26-29)31-12-15-55(16-13-31)42(59)7-2-1-3-14-49-30-8-9-33-34(23-30)46(62)57(45(33)61)40-10-11-41(58)53-44(40)60/h4-6,8-9,21-26,31,40,49H,1-3,7,10-20,27H2,(H,53,58,60)
InChIKeyMVJXQKWCOJWQEU-UHFFFAOYSA-N
XLogP5.51
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.93
LogP ≤ 55.51
H-Bond Donors ≤ 52
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]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

CID 155177618
CID 155177618
CID 162646482
CID 162646482
CID 155567647
CID 155567647
CID 135221643
CID 135221643
CID 166626256
CID 166626256
CID 154690237
CID 154690237
CID 164923489
CID 164923489
CID 164923669
CID 164923669
CID 168079965
CID 168079965
CID 170244817
CID 170244817
CID 156009958
CID 156009958
CID 156010406
CID 156010406

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]-6-oxohexyl]amino]-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]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162672899) is 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-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]-6-oxohexyl]amino]-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]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(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]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MVJXQKWCOJWQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F2N9O6/c47-36-21-28(22-37(48)35(36)27-54-17-19-63-20-18-54)32-5-4-6-38-43(32)52-39(25-50-38)29-24-51-56(26-29)31-12-15-55(16-13-31)42(59)7-2-1-3-14-49-30-8-9-33-34(23-30)46(62)57(45(33)61)40-10-11-41(58)53-44(40)60/h4-6,8-9,21-26,31,40,49H,1-3,7,10-20,27H2,(H,53,58,60).
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]-6-oxohexyl]amino]-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]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 859.93 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 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]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162672899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).