2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile

C45H39ClN8O5 — CID 156559000

About 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile

2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile (PubChem CID 156559000) has the molecular formula C45H39ClN8O5 and a molecular weight of 807.31 g/mol. Its IUPAC name is 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile
• PubChem CID: 156559000
• Molecular Formula: C45H39ClN8O5
• Molecular Weight: 807.31 g/mol
• Exact Mass: 806.27
• IUPAC Name: 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)c2ccc(-c3ccc(-c4cnn(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)cc3)cc21
• InChI: InChI=1S/C45H39ClN8O5/c1-45(2)36-21-29(8-12-38(36)53(44(45)59)33-9-7-30(24-47)37(46)23-33)27-3-5-28(6-4-27)31-25-48-52(26-31)20-17-50-15-18-51(19-16-50)32-10-11-34-35(22-32)43(58)54(42(34)57)39-13-14-40(55)49-41(39)56/h3-12,21-23,25-26,39H,13-20H2,1-2H3,(H,49,55,56)
• InChIKey: VSIZPQDIDSBPAJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 151.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.31
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile (CID 156559000) is 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)c2ccc(-c3ccc(-c4cnn(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)cc3)cc21.

What is the InChIKey of 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?

The InChIKey is VSIZPQDIDSBPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39ClN8O5/c1-45(2)36-21-29(8-12-38(36)53(44(45)59)33-9-7-30(24-47)37(46)23-33)27-3-5-28(6-4-27)31-25-48-52(26-31)20-17-50-15-18-51(19-16-50)32-10-11-34-35(22-32)43(58)54(42(34)57)39-13-14-40(55)49-41(39)56/h3-12,21-23,25-26,39H,13-20H2,1-2H3,(H,49,55,56).

What are the key properties of 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?

2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile has a molecular weight of 807.31 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[4-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile is sourced from PubChem (CID 156559000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).