2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione

C41H41FN6O10S — CID 153351592

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCOCCOCCOCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C41H41FN6O10S/c42-30-9-8-25(23-31-26-4-1-2-5-27(26)37(51)45-44-31)22-29(30)39(53)47-14-12-46(13-15-47)35(50)24-58-19-18-56-16-17-57-20-21-59-33-7-3-6-28-36(33)41(55)48(40(28)54)32-10-11-34(49)43-38(32)52/h1-9,22,32H,10-21,23-24H2,(H,45,51)(H,43,49,52)
InChIKeyXXDDUXDPIZHJPZ-UHFFFAOYSA-N
MW828.88 g/mol
LogP2.18
Rot. Bonds16

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione (PubChem CID 153351592) has the molecular formula C41H41FN6O10S and a molecular weight of 828.88 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione
PubChem CID153351592
Molecular FormulaC41H41FN6O10S
Molecular Weight828.88 g/mol
Exact Mass828.26
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCOCCOCCOCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C41H41FN6O10S/c42-30-9-8-25(23-31-26-4-1-2-5-27(26)37(51)45-44-31)22-29(30)39(53)47-14-12-46(13-15-47)35(50)24-58-19-18-56-16-17-57-20-21-59-33-7-3-6-28-36(33)41(55)48(40(28)54)32-10-11-34(49)43-38(32)52/h1-9,22,32H,10-21,23-24H2,(H,45,51)(H,43,49,52)
InChIKeyXXDDUXDPIZHJPZ-UHFFFAOYSA-N
XLogP2.18
TPSA197.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.88
LogP ≤ 52.18
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 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione with MolForge

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Related Compounds

tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351805
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
3-[6-[3-[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175228190
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]acetyl]piperazin-1-yl]but-2-enamide
CID 158353385
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[3-[4-[cyclobutylidene-(2,2,3,3-tetrahydroxycyclopropyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 145385813
7-cyclopentyl-2-[[5-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]acetyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 153351410
4-[[3-[4-[2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 147901359
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-[3-(3-iodophenyl)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 118905690
4-[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351533

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione (CID 153351592) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(SCCOCCOCCOCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione?
The InChIKey is XXDDUXDPIZHJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41FN6O10S/c42-30-9-8-25(23-31-26-4-1-2-5-27(26)37(51)45-44-31)22-29(30)39(53)47-14-12-46(13-15-47)35(50)24-58-19-18-56-16-17-57-20-21-59-33-7-3-6-28-36(33)41(55)48(40(28)54)32-10-11-34(49)43-38(32)52/h1-9,22,32H,10-21,23-24H2,(H,45,51)(H,43,49,52).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione has a molecular weight of 828.88 g/mol, XLogP of 2.18, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione is sourced from PubChem (CID 153351592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).