N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide

C43H47ClN6O6 — CID 134413928

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide (PubChem CID 134413928) has the molecular formula C43H47ClN6O6 and a molecular weight of 779.34 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide
• PubChem CID: 134413928
• Molecular Formula: C43H47ClN6O6
• Molecular Weight: 779.34 g/mol
• Exact Mass: 778.32
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide
• SMILES: C[C@@H]1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C[C@H](C)N1CCc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1
• InChI: InChI=1S/C43H47ClN6O6/c1-24-22-48(29-12-14-31-32(19-29)39(55)50(38(31)54)34-15-16-35(51)46-37(34)53)23-25(2)49(24)18-17-26-7-9-27(10-8-26)36(52)47-40-42(3,4)41(43(40,5)6)56-30-13-11-28(21-45)33(44)20-30/h7-14,19-20,24-25,34,40-41H,15-18,22-23H2,1-6H3,(H,47,52)(H,46,51,53)/t24-,25+,34?,40?,41?
• InChIKey: CQDWRHGTUCMISH-BRFYQDLISA-N
• XLogP: 5.37
• TPSA: 152.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.34
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide (CID 134413928) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide is C[C@@H]1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C[C@H](C)N1CCc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide?

The InChIKey is CQDWRHGTUCMISH-BRFYQDLISA-N. The full InChI is InChI=1S/C43H47ClN6O6/c1-24-22-48(29-12-14-31-32(19-29)39(55)50(38(31)54)34-15-16-35(51)46-37(34)53)23-25(2)49(24)18-17-26-7-9-27(10-8-26)36(52)47-40-42(3,4)41(43(40,5)6)56-30-13-11-28(21-45)33(44)20-30/h7-14,19-20,24-25,34,40-41H,15-18,22-23H2,1-6H3,(H,47,52)(H,46,51,53)/t24-,25+,34?,40?,41?.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide has a molecular weight of 779.34 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[(2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 134413928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).