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

C40H43ClN8O7 — CID 162677355

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 162677355) has the molecular formula C40H43ClN8O7 and a molecular weight of 783.29 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 162677355
• Molecular Formula: C40H43ClN8O7
• Molecular Weight: 783.29 g/mol
• Exact Mass: 782.29
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide
• SMILES: CC1(C)C(NC(=O)c2cnc(N3CCN(CCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C40H43ClN8O7/c1-39(2)37(40(3,4)38(39)56-25-7-6-23(20-42)28(41)19-25)46-33(51)29-21-44-31(22-43-29)48-15-13-47(14-16-48)12-5-17-55-24-8-9-26-27(18-24)36(54)49(35(26)53)30-10-11-32(50)45-34(30)52/h6-9,18-19,21-22,30,37-38H,5,10-17H2,1-4H3,(H,46,51)(H,45,50,52)
• InChIKey: ISLHAOOLNVMLLE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 187.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.29
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide (CID 162677355) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CCN(CCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)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]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide?

The InChIKey is ISLHAOOLNVMLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClN8O7/c1-39(2)37(40(3,4)38(39)56-25-7-6-23(20-42)28(41)19-25)46-33(51)29-21-44-31(22-43-29)48-15-13-47(14-16-48)12-5-17-55-24-8-9-26-27(18-24)36(54)49(35(26)53)30-10-11-32(50)45-34(30)52/h6-9,18-19,21-22,30,37-38H,5,10-17H2,1-4H3,(H,46,51)(H,45,50,52).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 783.29 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162677355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).