2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C46H50ClN7O6 — CID 155212261

About 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 155212261) has the molecular formula C46H50ClN7O6 and a molecular weight of 832.40 g/mol. Its IUPAC name is 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 155212261
• Molecular Formula: C46H50ClN7O6
• Molecular Weight: 832.40 g/mol
• Exact Mass: 831.35
• IUPAC Name: 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CC(NC4CCN(c5ccc6c(c5)C(O)N(C5CCC(=O)NC5=O)C6O)CC4)C3)ccc2C1=O
• InChI: InChI=1S/C46H50ClN7O6/c1-45(2)43(46(3,4)44(45)60-31-10-6-26(23-48)35(47)22-31)53-24-36-33(40(53)57)11-8-27(50-36)7-5-25-19-29(20-25)49-28-15-17-52(18-16-28)30-9-12-32-34(21-30)42(59)54(41(32)58)37-13-14-38(55)51-39(37)56/h6,8-12,21-22,25,28-29,37,41-44,49,58-59H,13-20,24H2,1-4H3,(H,51,55,56)
• InChIKey: TYYZDBUQCOYZBF-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 171.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.40
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 155212261) is 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CC(NC4CCN(c5ccc6c(c5)C(O)N(C5CCC(=O)NC5=O)C6O)CC4)C3)ccc2C1=O.

What is the InChIKey of 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The InChIKey is TYYZDBUQCOYZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN7O6/c1-45(2)43(46(3,4)44(45)60-31-10-6-26(23-48)35(47)22-31)53-24-36-33(40(53)57)11-8-27(50-36)7-5-25-19-29(20-25)49-28-15-17-52(18-16-28)30-9-12-32-34(21-30)42(59)54(41(32)58)37-13-14-38(55)51-39(37)56/h6,8-12,21-22,25,28-29,37,41-44,49,58-59H,13-20,24H2,1-4H3,(H,51,55,56).

What are the key properties of 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 832.40 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[2-[2-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]amino]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 155212261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).