6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide

C39H39BrClN7O6 — CID 168871034

About 6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide

6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide (PubChem CID 168871034) has the molecular formula C39H39BrClN7O6 and a molecular weight of 817.14 g/mol. Its IUPAC name is 6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide
• PubChem CID: 168871034
• Molecular Formula: C39H39BrClN7O6
• Molecular Weight: 817.14 g/mol
• Exact Mass: 815.18
• IUPAC Name: 6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(Cc4ccc5c(c4Br)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C39H39BrClN7O6/c1-38(2)36(39(3,4)37(38)54-24-8-5-21(18-42)26(41)17-24)45-32(50)22-7-11-28(43-19-22)47-15-13-46(14-16-47)20-23-6-9-25-30(31(23)40)35(53)48(34(25)52)27-10-12-29(49)44-33(27)51/h5-9,11,17,19,27,36-37H,10,12-16,20H2,1-4H3,(H,45,50)(H,44,49,51)
• InChIKey: ZRCPSPZNCGHYNH-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 165.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	817.14
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide (CID 168871034) is 6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCN(Cc4ccc5c(c4Br)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

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

The InChIKey is ZRCPSPZNCGHYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39BrClN7O6/c1-38(2)36(39(3,4)37(38)54-24-8-5-21(18-42)26(41)17-24)45-32(50)22-7-11-28(43-19-22)47-15-13-46(14-16-47)20-23-6-9-25-30(31(23)40)35(53)48(34(25)52)27-10-12-29(49)44-33(27)51/h5-9,11,17,19,27,36-37H,10,12-16,20H2,1-4H3,(H,45,50)(H,44,49,51).

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

6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide has a molecular weight of 817.14 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridine-3-carboxamide is sourced from PubChem (CID 168871034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).