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

C45H45ClN8O5 — CID 155218636

About 2-chloro-4-[3-[2-[2-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 155218636) has the molecular formula C45H45ClN8O5 and a molecular weight of 813.36 g/mol. Its IUPAC name is 2-chloro-4-[3-[2-[2-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 155218636
• Molecular Formula: C45H45ClN8O5
• Molecular Weight: 813.36 g/mol
• Exact Mass: 812.32
• IUPAC Name: 2-chloro-4-[3-[2-[2-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]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(N4CCN(c5ccc6c(=O)n(C7CCC(=O)NC7=O)cnc6c5)CC4)C3)ccc2C1=O
• InChI: InChI=1S/C45H45ClN8O5/c1-44(2)42(45(3,4)43(44)59-31-10-6-27(23-47)34(46)22-31)53-24-36-33(40(53)57)11-8-28(49-36)7-5-26-19-30(20-26)52-17-15-51(16-18-52)29-9-12-32-35(21-29)48-25-54(41(32)58)37-13-14-38(55)50-39(37)56/h6,8-12,21-22,25-26,30,37,42-43H,13-20,24H2,1-4H3,(H,50,55,56)
• InChIKey: IXGJEWAMXDDNRG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 153.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.36
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-[2-[2-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 155218636) is 2-chloro-4-[3-[2-[2-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]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(N4CCN(c5ccc6c(=O)n(C7CCC(=O)NC7=O)cnc6c5)CC4)C3)ccc2C1=O.

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

The InChIKey is IXGJEWAMXDDNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45ClN8O5/c1-44(2)42(45(3,4)43(44)59-31-10-6-27(23-47)34(46)22-31)53-24-36-33(40(53)57)11-8-28(49-36)7-5-26-19-30(20-26)52-17-15-51(16-18-52)29-9-12-32-35(21-29)48-25-54(41(32)58)37-13-14-38(55)50-39(37)56/h6,8-12,21-22,25-26,30,37,42-43H,13-20,24H2,1-4H3,(H,50,55,56).

What are the key properties of 2-chloro-4-[3-[2-[2-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 813.36 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[2-[2-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-4-oxoquinazolin-7-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 155218636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).