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

C45H45F2N9O6 — CID 155177618

IUPAC5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H45F2N9O6/c46-35-20-27(21-36(47)34(35)26-53-16-18-62-19-17-53)31-4-3-5-37-42(31)51-38(24-49-37)28-23-50-55(25-28)30-11-14-54(15-12-30)41(58)6-1-2-13-48-29-7-8-32-33(22-29)45(61)56(44(32)60)39-9-10-40(57)52-43(39)59/h3-5,7-8,20-25,30,39,48H,1-2,6,9-19,26H2,(H,52,57,59)
InChIKeyJAVGVKWRSMHHLD-UHFFFAOYSA-N
MW845.91 g/mol
LogP5.12
Rot. Bonds12

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

5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155177618) has the molecular formula C45H45F2N9O6 and a molecular weight of 845.91 g/mol. Its IUPAC name is 5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID155177618
Molecular FormulaC45H45F2N9O6
Molecular Weight845.91 g/mol
Exact Mass845.35
IUPAC Name5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H45F2N9O6/c46-35-20-27(21-36(47)34(35)26-53-16-18-62-19-17-53)31-4-3-5-37-42(31)51-38(24-49-37)28-23-50-55(25-28)30-11-14-54(15-12-30)41(58)6-1-2-13-48-29-7-8-32-33(22-29)45(61)56(44(32)60)39-9-10-40(57)52-43(39)59/h3-5,7-8,20-25,30,39,48H,1-2,6,9-19,26H2,(H,52,57,59)
InChIKeyJAVGVKWRSMHHLD-UHFFFAOYSA-N
XLogP5.12
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.91
LogP ≤ 55.12
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-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-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-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155177618) is 5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCC(=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-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is JAVGVKWRSMHHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F2N9O6/c46-35-20-27(21-36(47)34(35)26-53-16-18-62-19-17-53)31-4-3-5-37-42(31)51-38(24-49-37)28-23-50-55(25-28)30-11-14-54(15-12-30)41(58)6-1-2-13-48-29-7-8-32-33(22-29)45(61)56(44(32)60)39-9-10-40(57)52-43(39)59/h3-5,7-8,20-25,30,39,48H,1-2,6,9-19,26H2,(H,52,57,59).
What are the key properties of 5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 845.91 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155177618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).