5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile

C25H23ClN4O4 — CID 166468829

IUPAC5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1C1CN(CCOc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C25H23ClN4O4/c26-18-1-3-20(15(9-18)11-27)17-12-29(13-17)7-8-34-19-2-4-21-16(10-19)14-30(25(21)33)22-5-6-23(31)28-24(22)32/h1-4,9-10,17,22H,5-8,12-14H2,(H,28,31,32)/t22-/m0/s1
InChIKeyODXVDTGUMCXIHL-QFIPXVFZSA-N
MW478.94 g/mol
LogP2.45
Rot. Bonds6

About 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile

5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile (PubChem CID 166468829) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile
PubChem CID166468829
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Name5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1C1CN(CCOc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C25H23ClN4O4/c26-18-1-3-20(15(9-18)11-27)17-12-29(13-17)7-8-34-19-2-4-21-16(10-19)14-30(25(21)33)22-5-6-23(31)28-24(22)32/h1-4,9-10,17,22H,5-8,12-14H2,(H,28,31,32)/t22-/m0/s1
InChIKeyODXVDTGUMCXIHL-QFIPXVFZSA-N
XLogP2.45
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile with MolForge

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Related Compounds

5-chloro-2-[1-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile
CID 166468869
5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile
CID 166469123
(3R)-3-[6-[2-[3-(4-fluorophenyl)azetidin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468961
3-[3-oxo-6-(2-piperidin-1-ylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166875832
2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile
CID 166468921
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
CID 166469066
3-[6-[2-[3-(1H-indazol-5-yl)azetidin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469512
3-[6-[2-[2-(3-hydroxypropoxy)ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165380108
3-chloro-4-[1-[(1S,2S)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
CID 169030283
3-chloro-4-[1-[(1S,2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
CID 166469042
3-chloro-4-[1-[(1R,2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
CID 169030305

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile (CID 166468829) is 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile is N#Cc1cc(Cl)ccc1C1CN(CCOc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile?
The InChIKey is ODXVDTGUMCXIHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c26-18-1-3-20(15(9-18)11-27)17-12-29(13-17)7-8-34-19-2-4-21-16(10-19)14-30(25(21)33)22-5-6-23(31)28-24(22)32/h1-4,9-10,17,22H,5-8,12-14H2,(H,28,31,32)/t22-/m0/s1.
What are the key properties of 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile?
5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile has a molecular weight of 478.94 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]ethyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 166468829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).