1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile

C30H32N4O5 — CID 167294327

About 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile

1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile (PubChem CID 167294327) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 167294327
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(COc2ccccc2CN2CCC(O)(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C30H32N4O5/c31-18-29(9-10-29)19-39-25-4-2-1-3-20(25)16-33-13-11-30(38,12-14-33)22-5-6-23-21(15-22)17-34(28(23)37)24-7-8-26(35)32-27(24)36/h1-6,15,24,38H,7-14,16-17,19H2,(H,32,35,36)
• InChIKey: JRSMOVBLHNUOKG-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile (CID 167294327) is 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile is N#CC1(COc2ccccc2CN2CCC(O)(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile?

The InChIKey is JRSMOVBLHNUOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c31-18-29(9-10-29)19-39-25-4-2-1-3-20(25)16-33-13-11-30(38,12-14-33)22-5-6-23-21(15-22)17-34(28(23)37)24-7-8-26(35)32-27(24)36/h1-6,15,24,38H,7-14,16-17,19H2,(H,32,35,36).

What are the key properties of 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile?

1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile has a molecular weight of 528.61 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 167294327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).