6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide

C49H58ClFN8O9 — CID 140860783

About 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide

6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide (PubChem CID 140860783) has the molecular formula C49H58ClFN8O9 and a molecular weight of 957.50 g/mol. Its IUPAC name is 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide
• PubChem CID: 140860783
• Molecular Formula: C49H58ClFN8O9
• Molecular Weight: 957.50 g/mol
• Exact Mass: 956.40
• IUPAC Name: 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide
• SMILES: COCCOCCOc1cc(N2CCC(CN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)N(C6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)C4=O)C5=O)CC3)CC2)ncc1C(N)=O
• InChI: InChI=1S/C49H58ClFN8O9/c1-48(2)46(49(3,4)47(48)68-31-7-6-30(26-52)35(50)22-31)59-41(60)9-8-37(45(59)64)58-43(62)32-23-36(51)38(24-33(32)44(58)63)56-16-14-55(15-17-56)28-29-10-12-57(13-11-29)40-25-39(34(27-54-40)42(53)61)67-21-20-66-19-18-65-5/h6-7,22-25,27,29,37,46-47H,8-21,28H2,1-5H3,(H2,53,61)
• InChIKey: ZKWBQVBMUQKRLS-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 201.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.50
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide (CID 140860783) is 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide is COCCOCCOc1cc(N2CCC(CN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)N(C6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)C4=O)C5=O)CC3)CC2)ncc1C(N)=O.

What is the InChIKey of 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide?

The InChIKey is ZKWBQVBMUQKRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58ClFN8O9/c1-48(2)46(49(3,4)47(48)68-31-7-6-30(26-52)35(50)22-31)59-41(60)9-8-37(45(59)64)58-43(62)32-23-36(51)38(24-33(32)44(58)63)56-16-14-55(15-17-56)28-29-10-12-57(13-11-29)40-25-39(34(27-54-40)42(53)61)67-21-20-66-19-18-65-5/h6-7,22-25,27,29,37,46-47H,8-21,28H2,1-5H3,(H2,53,61).

What are the key properties of 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide?

6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide has a molecular weight of 957.50 g/mol, XLogP of 4.92, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 140860783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).