1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile

C31H32N6O4 — CID 166997025

About 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile

1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 166997025) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 166997025
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile
• SMILES: CN(CC1CN(C2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)C1)c1ccc(C2(C#N)CC2)cc1
• InChI: InChI=1S/C31H32N6O4/c1-34(21-4-2-20(3-5-21)31(18-32)10-11-31)13-19-14-35(15-19)23-16-36(17-23)22-6-7-24-25(12-22)30(41)37(29(24)40)26-8-9-27(38)33-28(26)39/h2-7,12,19,23,26H,8-11,13-17H2,1H3,(H,33,38,39)
• InChIKey: YAKRFVWNFRGFNB-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 117.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile (CID 166997025) is 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile is CN(CC1CN(C2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)C1)c1ccc(C2(C#N)CC2)cc1.

What is the InChIKey of 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is YAKRFVWNFRGFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-34(21-4-2-20(3-5-21)31(18-32)10-11-31)13-19-14-35(15-19)23-16-36(17-23)22-6-7-24-25(12-22)30(41)37(29(24)40)26-8-9-27(38)33-28(26)39/h2-7,12,19,23,26H,8-11,13-17H2,1H3,(H,33,38,39).

What are the key properties of 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile?

1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 552.64 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]methyl-methylamino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 166997025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).