3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H48F2N8O7 — CID 155178005

IUPAC3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cc(OCCCCCC(=O)N4CCC(N5CC(c6cnc7cccc(-c8cc(F)c(CNCCO)c(F)c8)c7n6)C=N5)CC4)ccc3C2O)C(=O)N1
InChIInChI=1S/C44H48F2N8O7/c45-34-19-26(20-35(46)33(34)23-47-14-17-55)30-5-4-6-36-41(30)50-37(24-48-36)27-22-49-53(25-27)28-12-15-52(16-13-28)40(57)7-2-1-3-18-61-29-8-9-31-32(21-29)44(60)54(43(31)59)38-10-11-39(56)51-42(38)58/h4-6,8-9,19-22,24,27-28,38,43,47,55,59H,1-3,7,10-18,23,25H2,(H,51,56,58)
InChIKeyVOVBUVCMGIZPFS-UHFFFAOYSA-N
MW838.91 g/mol
LogP3.92
Rot. Bonds15

About 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155178005) has the molecular formula C44H48F2N8O7 and a molecular weight of 838.91 g/mol. Its IUPAC name is 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155178005
Molecular FormulaC44H48F2N8O7
Molecular Weight838.91 g/mol
Exact Mass838.36
IUPAC Name3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cc(OCCCCCC(=O)N4CCC(N5CC(c6cnc7cccc(-c8cc(F)c(CNCCO)c(F)c8)c7n6)C=N5)CC4)ccc3C2O)C(=O)N1
InChIInChI=1S/C44H48F2N8O7/c45-34-19-26(20-35(46)33(34)23-47-14-17-55)30-5-4-6-36-41(30)50-37(24-48-36)27-22-49-53(25-27)28-12-15-52(16-13-28)40(57)7-2-1-3-18-61-29-8-9-31-32(21-29)44(60)54(43(31)59)38-10-11-39(56)51-42(38)58/h4-6,8-9,19-22,24,27-28,38,43,47,55,59H,1-3,7,10-18,23,25H2,(H,51,56,58)
InChIKeyVOVBUVCMGIZPFS-UHFFFAOYSA-N
XLogP3.92
TPSA189.89 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.91
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175192836
3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166994176
5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-5-oxopentanamide
CID 168875104
3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175185168
tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate
CID 169092596
2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-(4-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl)cyclobutyl]propylamino]isoindole-1,3-dione
CID 166994430
5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155178015
5-[8-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-8-oxooctoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171626831
3-[6-[6-[4-[[(E)-3-amino-2-quinoxalin-2-ylprop-1-enyl]amino]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166993797
2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione
CID 166994659
4-[[6-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 175365960
4-[[1-[8-[4-[[3-[[2-(dimethylamino)phenyl]methylamino]propylamino]methyl]phenoxy]octanoyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175298519

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155178005) is 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cc(OCCCCCC(=O)N4CCC(N5CC(c6cnc7cccc(-c8cc(F)c(CNCCO)c(F)c8)c7n6)C=N5)CC4)ccc3C2O)C(=O)N1.
What is the InChIKey of 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VOVBUVCMGIZPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N8O7/c45-34-19-26(20-35(46)33(34)23-47-14-17-55)30-5-4-6-36-41(30)50-37(24-48-36)27-22-49-53(25-27)28-12-15-52(16-13-28)40(57)7-2-1-3-18-61-29-8-9-31-32(21-29)44(60)54(43(31)59)38-10-11-39(56)51-42(38)58/h4-6,8-9,19-22,24,27-28,38,43,47,55,59H,1-3,7,10-18,23,25H2,(H,51,56,58).
What are the key properties of 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 838.91 g/mol, XLogP of 3.92, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155178005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).