4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile

C35H35N5O5 — CID 166681512

About 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile

4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile (PubChem CID 166681512) has the molecular formula C35H35N5O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile
• PubChem CID: 166681512
• Molecular Formula: C35H35N5O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.26
• IUPAC Name: 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile
• SMILES: N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1CCC=O
• InChI: InChI=1S/C35H35N5O5/c36-20-27-10-11-28(19-26(27)3-2-18-41)39-16-14-38(15-17-39)21-24-6-8-25(9-7-24)23-45-32-5-1-4-29-30(32)22-40(35(29)44)31-12-13-33(42)37-34(31)43/h1,4-11,18-19,31H,2-3,12-17,21-23H2,(H,37,42,43)
• InChIKey: DUXYIPQZPISOOC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 123.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile?

The IUPAC name of 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile (CID 166681512) is 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile.

What is the SMILES notation for 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile?

The canonical SMILES for 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1CCC=O.

What is the InChIKey of 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile?

The InChIKey is DUXYIPQZPISOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O5/c36-20-27-10-11-28(19-26(27)3-2-18-41)39-16-14-38(15-17-39)21-24-6-8-25(9-7-24)23-45-32-5-1-4-29-30(32)22-40(35(29)44)31-12-13-33(42)37-34(31)43/h1,4-11,18-19,31H,2-3,12-17,21-23H2,(H,37,42,43).

What are the key properties of 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile?

4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile has a molecular weight of 605.70 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-2-(3-oxopropyl)benzonitrile is sourced from PubChem (CID 166681512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).