3-[6-[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]piperidine-2,6-dione

C46H48F2N8O6 — CID 155177660

IUPAC3-[6-[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]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H48F2N8O6/c47-37-22-29(23-38(48)36(37)28-53-16-19-61-20-17-53)34-5-4-6-39-44(34)51-40(25-49-39)31-24-50-56(27-31)32-12-14-54(15-13-32)43(58)7-2-1-3-18-62-33-8-9-35-30(21-33)26-55(46(35)60)41-10-11-42(57)52-45(41)59/h4-6,8-9,21-25,27,32,41H,1-3,7,10-20,26,28H2,(H,52,57,59)
InChIKeyIOKBLANGGKZULU-UHFFFAOYSA-N
MW846.94 g/mol
LogP5.83
Rot. Bonds13

About 3-[6-[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]piperidine-2,6-dione

3-[6-[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]piperidine-2,6-dione (PubChem CID 155177660) has the molecular formula C46H48F2N8O6 and a molecular weight of 846.94 g/mol. Its IUPAC name is 3-[6-[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]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[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]piperidine-2,6-dione
PubChem CID155177660
Molecular FormulaC46H48F2N8O6
Molecular Weight846.94 g/mol
Exact Mass846.37
IUPAC Name3-[6-[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]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H48F2N8O6/c47-37-22-29(23-38(48)36(37)28-53-16-19-61-20-17-53)34-5-4-6-39-44(34)51-40(25-49-39)31-24-50-56(27-31)32-12-14-54(15-13-32)43(58)7-2-1-3-18-62-33-8-9-35-30(21-33)26-55(46(35)60)41-10-11-42(57)52-45(41)59/h4-6,8-9,21-25,27,32,41H,1-3,7,10-20,26,28H2,(H,52,57,59)
InChIKeyIOKBLANGGKZULU-UHFFFAOYSA-N
XLogP5.83
TPSA152.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.94
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[6-[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]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[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]piperidine-2,6-dione?
The IUPAC name of 3-[6-[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]piperidine-2,6-dione (CID 155177660) is 3-[6-[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]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[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]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[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]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[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]piperidine-2,6-dione?
The InChIKey is IOKBLANGGKZULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F2N8O6/c47-37-22-29(23-38(48)36(37)28-53-16-19-61-20-17-53)34-5-4-6-39-44(34)51-40(25-49-39)31-24-50-56(27-31)32-12-14-54(15-13-32)43(58)7-2-1-3-18-62-33-8-9-35-30(21-33)26-55(46(35)60)41-10-11-42(57)52-45(41)59/h4-6,8-9,21-25,27,32,41H,1-3,7,10-20,26,28H2,(H,52,57,59).
What are the key properties of 3-[6-[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]piperidine-2,6-dione?
3-[6-[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]piperidine-2,6-dione has a molecular weight of 846.94 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[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]piperidine-2,6-dione is sourced from PubChem (CID 155177660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).