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

C48H51F2N9O6 — CID 162646482

IUPAC5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H51F2N9O6/c49-38-23-30(24-39(50)37(38)29-56-19-21-65-22-20-56)34-7-6-8-40-45(34)54-41(27-52-40)31-26-53-58(28-31)33-14-17-57(18-15-33)44(61)9-4-2-1-3-5-16-51-32-10-11-35-36(25-32)48(64)59(47(35)63)42-12-13-43(60)55-46(42)62/h6-8,10-11,23-28,33,42,51H,1-5,9,12-22,29H2,(H,55,60,62)
InChIKeyWOHJNULBQOFKCB-UHFFFAOYSA-N
MW887.99 g/mol
LogP6.29
Rot. Bonds15

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

5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162646482) has the molecular formula C48H51F2N9O6 and a molecular weight of 887.99 g/mol. Its IUPAC name is 5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162646482
Molecular FormulaC48H51F2N9O6
Molecular Weight887.99 g/mol
Exact Mass887.39
IUPAC Name5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H51F2N9O6/c49-38-23-30(24-39(50)37(38)29-56-19-21-65-22-20-56)34-7-6-8-40-45(34)54-41(27-52-40)31-26-53-58(28-31)33-14-17-57(18-15-33)44(61)9-4-2-1-3-5-16-51-32-10-11-35-36(25-32)48(64)59(47(35)63)42-12-13-43(60)55-46(42)62/h6-8,10-11,23-28,33,42,51H,1-5,9,12-22,29H2,(H,55,60,62)
InChIKeyWOHJNULBQOFKCB-UHFFFAOYSA-N
XLogP6.29
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.99
LogP ≤ 56.29
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-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

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CID 166626256
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CID 154690237
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CID 164923489
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CID 164923669
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CID 170244817
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CID 156010406
CID 156010406

Frequently Asked Questions

What is the IUPAC name of 5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162646482) is 5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCCCCC(=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-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is WOHJNULBQOFKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F2N9O6/c49-38-23-30(24-39(50)37(38)29-56-19-21-65-22-20-56)34-7-6-8-40-45(34)54-41(27-52-40)31-26-53-58(28-31)33-14-17-57(18-15-33)44(61)9-4-2-1-3-5-16-51-32-10-11-35-36(25-32)48(64)59(47(35)63)42-12-13-43(60)55-46(42)62/h6-8,10-11,23-28,33,42,51H,1-5,9,12-22,29H2,(H,55,60,62).
What are the key properties of 5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 887.99 g/mol, XLogP of 6.29, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162646482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).