3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile

C32H28N4O4 — CID 158343689

About 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile

3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile (PubChem CID 158343689) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile
• PubChem CID: 158343689
• Molecular Formula: C32H28N4O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.21
• IUPAC Name: 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(C2CN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)C2)c1
• InChI: InChI=1S/C32H28N4O4/c33-15-22-3-1-4-23(13-22)24-18-35(19-24)17-21-9-7-20(8-10-21)16-34-27-6-2-5-26-30(27)32(40)36(31(26)39)28-12-11-25(37)14-29(28)38/h1-10,13,24,28,34H,11-12,14,16-19H2
• InChIKey: GRLSYOLKQDDOCW-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 110.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile (CID 158343689) is 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile is N#Cc1cccc(C2CN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)C2)c1.

What is the InChIKey of 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile?

The InChIKey is GRLSYOLKQDDOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4/c33-15-22-3-1-4-23(13-22)24-18-35(19-24)17-21-9-7-20(8-10-21)16-34-27-6-2-5-26-30(27)32(40)36(31(26)39)28-12-11-25(37)14-29(28)38/h1-10,13,24,28,34H,11-12,14,16-19H2.

What are the key properties of 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile?

3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile has a molecular weight of 532.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-[[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 158343689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).