N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide

C46H55ClN6O6 — CID 175102532

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide (PubChem CID 175102532) has the molecular formula C46H55ClN6O6 and a molecular weight of 823.43 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide
• PubChem CID: 175102532
• Molecular Formula: C46H55ClN6O6
• Molecular Weight: 823.43 g/mol
• Exact Mass: 822.39
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(CCOCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C46H55ClN6O6/c1-45(2)43(46(3,4)44(45)59-34-17-14-32(28-48)37(47)27-34)50-40(55)31-12-15-33(16-13-31)52-22-20-51(21-23-52)24-26-58-25-7-5-6-9-30-10-8-11-35-36(30)29-53(42(35)57)38-18-19-39(54)49-41(38)56/h8,10-17,27,38,43-44H,5-7,9,18-26,29H2,1-4H3,(H,50,55)(H,49,54,56)
• InChIKey: FFTZDRVCVKTTTD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 144.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.43
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide (CID 175102532) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCOCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide?

The InChIKey is FFTZDRVCVKTTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN6O6/c1-45(2)43(46(3,4)44(45)59-34-17-14-32(28-48)37(47)27-34)50-40(55)31-12-15-33(16-13-31)52-22-20-51(21-23-52)24-26-58-25-7-5-6-9-30-10-8-11-35-36(30)29-53(42(35)57)38-18-19-39(54)49-41(38)56/h8,10-17,27,38,43-44H,5-7,9,18-26,29H2,1-4H3,(H,50,55)(H,49,54,56).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide has a molecular weight of 823.43 g/mol, XLogP of 6.14, 15 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-[4-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentoxy]ethyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 175102532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).