3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione

C44H43ClN8O6 — CID 169022736

About 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione

3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione (PubChem CID 169022736) has the molecular formula C44H43ClN8O6 and a molecular weight of 815.33 g/mol. Its IUPAC name is 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione
• PubChem CID: 169022736
• Molecular Formula: C44H43ClN8O6
• Molecular Weight: 815.33 g/mol
• Exact Mass: 814.30
• IUPAC Name: 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CC5CCN(C6CN(c7cnc8c(n7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C44H43ClN8O6/c1-43(2)41(44(3,4)42(43)59-28-9-11-31(46-5)30(45)19-28)52-21-26-18-25(8-10-29(26)38(52)56)7-6-24-14-16-50(17-15-24)27-22-51(23-27)33-20-47-35-36(48-33)40(58)53(39(35)57)32-12-13-34(54)49-37(32)55/h8-11,18-20,24,27,32,41-42H,12-17,21-23H2,1-4H3,(H,49,54,55)
• InChIKey: CVBIDLWWILADNR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 149.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	815.33
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione?

The IUPAC name of 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione (CID 169022736) is 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione.

What is the SMILES notation for 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione?

The canonical SMILES for 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CC5CCN(C6CN(c7cnc8c(n7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione?

The InChIKey is CVBIDLWWILADNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43ClN8O6/c1-43(2)41(44(3,4)42(43)59-28-9-11-31(46-5)30(45)19-28)52-21-26-18-25(8-10-29(26)38(52)56)7-6-24-14-16-50(17-15-24)27-22-51(23-27)33-20-47-35-36(48-33)40(58)53(39(35)57)32-12-13-34(54)49-37(32)55/h8-11,18-20,24,27,32,41-42H,12-17,21-23H2,1-4H3,(H,49,54,55).

What are the key properties of 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione?

3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione has a molecular weight of 815.33 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]azetidin-1-yl]-6-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione is sourced from PubChem (CID 169022736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).