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

About 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

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 (PubChem CID 169030283) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	169030283
Molecular Formula	C29H29ClN4O4
Molecular Weight	533.03 g/mol
Exact Mass	532.19
IUPAC Name	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
SMILES	N#Cc1ccc(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)C2)c(Cl)c1
InChI	InChI=1S/C29H29ClN4O4/c30-23-11-17(13-31)5-7-21(23)19-14-33(15-19)24-3-1-2-4-26(24)38-20-6-8-22-18(12-20)16-34(29(22)37)25-9-10-27(35)32-28(25)36/h5-8,11-12,19,24-26H,1-4,9-10,14-16H2,(H,32,35,36)/t24-,25-,26-/m0/s1
InChIKey	VVAWSIVQULOUDG-GSDHBNRESA-N
XLogP	3.76
TPSA	102.74 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1ccc(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)C2)c(Cl)c1.

What is the InChIKey of 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?

The InChIKey is VVAWSIVQULOUDG-GSDHBNRESA-N. The full InChI is InChI=1S/C29H29ClN4O4/c30-23-11-17(13-31)5-7-21(23)19-14-33(15-19)24-3-1-2-4-26(24)38-20-6-8-22-18(12-20)16-34(29(22)37)25-9-10-27(35)32-28(25)36/h5-8,11-12,19,24-26H,1-4,9-10,14-16H2,(H,32,35,36)/t24-,25-,26-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 533.03 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169030283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).