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

C29H30N4O4 — CID 166469066

IUPAC2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
SMILESN#Cc1ccccc1C1CN([C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C29H30N4O4/c30-14-18-5-1-2-6-22(18)20-15-32(16-20)24-7-3-4-8-26(24)37-21-9-10-23-19(13-21)17-33(29(23)36)25-11-12-27(34)31-28(25)35/h1-2,5-6,9-10,13,20,24-26H,3-4,7-8,11-12,15-17H2,(H,31,34,35)/t24-,25?,26-/m0/s1
InChIKeyQMPPHBLEILQRPD-ZURQMKNRSA-N
MW498.58 g/mol
LogP3.11
Rot. Bonds5

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

2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile (PubChem CID 166469066) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
PubChem CID166469066
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
SMILESN#Cc1ccccc1C1CN([C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C29H30N4O4/c30-14-18-5-1-2-6-22(18)20-15-32(16-20)24-7-3-4-8-26(24)37-21-9-10-23-19(13-21)17-33(29(23)36)25-11-12-27(34)31-28(25)35/h1-2,5-6,9-10,13,20,24-26H,3-4,7-8,11-12,15-17H2,(H,31,34,35)/t24-,25?,26-/m0/s1
InChIKeyQMPPHBLEILQRPD-ZURQMKNRSA-N
XLogP3.11
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile
CID 166468921
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
3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468915
4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile
CID 166469148
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-[(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-[(1R,2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
CID 169030305
3-[3-oxo-6-[(1R,2R)-2-[3-[2-(trifluoromethyl)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307191
3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307189
3-[3-oxo-6-[(1R,2S)-2-[3-[2-(trifluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469055
3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469709

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 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) is 2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile is N#Cc1ccccc1C1CN([C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile?
The InChIKey is QMPPHBLEILQRPD-ZURQMKNRSA-N. The full InChI is InChI=1S/C29H30N4O4/c30-14-18-5-1-2-6-22(18)20-15-32(16-20)24-7-3-4-8-26(24)37-21-9-10-23-19(13-21)17-33(29(23)36)25-11-12-27(34)31-28(25)35/h1-2,5-6,9-10,13,20,24-26H,3-4,7-8,11-12,15-17H2,(H,31,34,35)/t24-,25?,26-/m0/s1.
What are the key properties of 2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile?
2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile has a molecular weight of 498.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 166469066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).