2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile

C45H44ClN7O6 — CID 155218545

About 2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile

2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile (PubChem CID 155218545) has the molecular formula C45H44ClN7O6 and a molecular weight of 814.34 g/mol. Its IUPAC name is 2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
• PubChem CID: 155218545
• Molecular Formula: C45H44ClN7O6
• Molecular Weight: 814.34 g/mol
• Exact Mass: 813.30
• IUPAC Name: 2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
• SMILES: N#Cc1ccc(OC2CCC(N3Cc4nc(C#CC5CCN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3=O)CC2)cc1Cl
• InChI: InChI=1S/C45H44ClN7O6/c46-38-24-34(8-2-28(38)25-47)59-33-9-5-31(6-10-33)52-26-39-36(43(52)56)11-4-29(48-39)3-1-27-15-19-50(20-16-27)30-17-21-51(22-18-30)32-7-12-35-37(23-32)45(58)53(44(35)57)40-13-14-41(54)49-42(40)55/h2,4,7-8,11-12,23-24,27,30-31,33,40H,5-6,9-10,13-22,26H2,(H,49,54,55)
• InChIKey: POPRWGPYXQZKCS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 156.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.34
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile (CID 155218545) is 2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile.

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

The canonical SMILES for 2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile is N#Cc1ccc(OC2CCC(N3Cc4nc(C#CC5CCN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3=O)CC2)cc1Cl.

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

The InChIKey is POPRWGPYXQZKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44ClN7O6/c46-38-24-34(8-2-28(38)25-47)59-33-9-5-31(6-10-33)52-26-39-36(43(52)56)11-4-29(48-39)3-1-27-15-19-50(20-16-27)30-17-21-51(22-18-30)32-7-12-35-37(23-32)45(58)53(44(35)57)40-13-14-41(54)49-42(40)55/h2,4,7-8,11-12,23-24,27,30-31,33,40H,5-6,9-10,13-22,26H2,(H,49,54,55).

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

2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile has a molecular weight of 814.34 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[2-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 155218545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).