2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C45H50ClN5O5 — CID 158133458

About 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 158133458) has the molecular formula C45H50ClN5O5 and a molecular weight of 776.38 g/mol. Its IUPAC name is 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 158133458
• Molecular Formula: C45H50ClN5O5
• Molecular Weight: 776.38 g/mol
• Exact Mass: 775.35
• IUPAC Name: 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• SMILES: CC1(C)C(CC(=O)c2ccc(N3CCC(CC4CN(c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C45H50ClN5O5/c1-44(2)39(45(3,4)43(44)56-32-13-10-30(23-47)35(46)21-32)22-38(52)29-8-11-31(12-9-29)49-18-16-27(17-19-49)20-28-24-50(25-28)36-7-5-6-33-34(36)26-51(42(33)55)37-14-15-40(53)48-41(37)54/h5-13,21,27-28,37,39,43H,14-20,22,24-26H2,1-4H3,(H,48,53,54)
• InChIKey: QRHGNUUJKMUXSV-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 123.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.38
LogP ≤ 5	7.42
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 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 158133458) is 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CC1(C)C(CC(=O)c2ccc(N3CCC(CC4CN(c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The InChIKey is QRHGNUUJKMUXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClN5O5/c1-44(2)39(45(3,4)43(44)56-32-13-10-30(23-47)35(46)21-32)22-38(52)29-8-11-31(12-9-29)49-18-16-27(17-19-49)20-28-24-50(25-28)36-7-5-6-33-34(36)26-51(42(33)55)37-14-15-40(53)48-41(37)54/h5-13,21,27-28,37,39,43H,14-20,22,24-26H2,1-4H3,(H,48,53,54).

What are the key properties of 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 776.38 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 158133458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).