2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide

C39H41FN8O6 — CID 169086104

IUPAC2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
SMILESCc1c(NC(=O)CN2CCN(CC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C39H41FN8O6/c1-22-29(18-27-26-17-24(40)5-6-28(26)43-36(27)51)41-19-30(22)42-34(50)21-46-15-13-45(14-16-46)20-23-9-11-47(12-10-23)31-4-2-3-25-35(31)39(54)48(38(25)53)32-7-8-33(49)44-37(32)52/h2-6,17-19,23,32,41H,7-16,20-21H2,1H3,(H,42,50)(H,43,51)(H,44,49,52)/b27-18-
InChIKeyNRRWFVHJBMOTBY-IMRQLAEWSA-N
MW736.81 g/mol
LogP2.83
Rot. Bonds8

About 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide

2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide (PubChem CID 169086104) has the molecular formula C39H41FN8O6 and a molecular weight of 736.81 g/mol. Its IUPAC name is 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
PubChem CID169086104
Molecular FormulaC39H41FN8O6
Molecular Weight736.81 g/mol
Exact Mass736.31
IUPAC Name2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
SMILESCc1c(NC(=O)CN2CCN(CC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C39H41FN8O6/c1-22-29(18-27-26-17-24(40)5-6-28(26)43-36(27)51)41-19-30(22)42-34(50)21-46-15-13-45(14-16-46)20-23-9-11-47(12-10-23)31-4-2-3-25-35(31)39(54)48(38(25)53)32-7-8-33(49)44-37(32)52/h2-6,17-19,23,32,41H,7-16,20-21H2,1H3,(H,42,50)(H,43,51)(H,44,49,52)/b27-18-
InChIKeyNRRWFVHJBMOTBY-IMRQLAEWSA-N
XLogP2.83
TPSA167.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.81
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide with MolForge

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Related Compounds

2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
CID 73673026
N-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide
CID 139593563
Protac(H-pgds)-4-tas-205
CID 168285355
2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide
CID 162474795
2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[[1-methyl-6-(2-methyl-4-pyridinyl)-2-oxo-3,4-dihydroquinolin-7-yl]amino]isoindole-1,3-dione
CID 171554272
N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-phenyl-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168290177
N-[(3S)-2-oxopyrrolidin-3-yl]-1-[2-[(3,4,5-trifluorophenyl)methyl]-4-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 122653558
3-[6-[1-[(6-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519741
(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide
CID 169450087
CID 134544040
CID 134544040
3-[4-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 146558525
2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
CID 169086093

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
The IUPAC name of 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide (CID 169086104) is 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide.
What is the SMILES notation for 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
The canonical SMILES for 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide is Cc1c(NC(=O)CN2CCN(CC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
The InChIKey is NRRWFVHJBMOTBY-IMRQLAEWSA-N. The full InChI is InChI=1S/C39H41FN8O6/c1-22-29(18-27-26-17-24(40)5-6-28(26)43-36(27)51)41-19-30(22)42-34(50)21-46-15-13-45(14-16-46)20-23-9-11-47(12-10-23)31-4-2-3-25-35(31)39(54)48(38(25)53)32-7-8-33(49)44-37(32)52/h2-6,17-19,23,32,41H,7-16,20-21H2,1H3,(H,42,50)(H,43,51)(H,44,49,52)/b27-18-.
What are the key properties of 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide has a molecular weight of 736.81 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide is sourced from PubChem (CID 169086104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).