3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C52H61Cl2N9O5 — CID 163378341

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378341) has the molecular formula C52H61Cl2N9O5 and a molecular weight of 963.02 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 163378341
• Molecular Formula: C52H61Cl2N9O5
• Molecular Weight: 963.02 g/mol
• Exact Mass: 961.42
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(C4CCN(CC5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)c(OCCCl)c(C#N)c8)cc7)n6)CC5)CC4)CC3)cc21
• InChI: InChI=1S/C52H61Cl2N9O5/c1-52(2,39-28-37(31-55)48(43(54)29-39)67-27-19-53)38-4-7-42(8-5-38)68-33-40-12-20-56-50(57-40)62-23-13-34(14-24-62)32-60-21-15-35(16-22-60)36-17-25-61(26-18-36)41-6-9-44-46(30-41)59(3)51(66)63(44)45-10-11-47(64)58-49(45)65/h4-9,12,20,28-30,34-36,45H,10-11,13-19,21-27,32-33H2,1-3H3,(H,58,64,65)
• InChIKey: UICAXSOXQXKIOT-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 150.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.02
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 163378341) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(C4CCN(CC5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)c(OCCCl)c(C#N)c8)cc7)n6)CC5)CC4)CC3)cc21.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is UICAXSOXQXKIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61Cl2N9O5/c1-52(2,39-28-37(31-55)48(43(54)29-39)67-27-19-53)38-4-7-42(8-5-38)68-33-40-12-20-56-50(57-40)62-23-13-34(14-24-62)32-60-21-15-35(16-22-60)36-17-25-61(26-18-36)41-6-9-44-46(30-41)59(3)51(66)63(44)45-10-11-47(64)58-49(45)65/h4-9,12,20,28-30,34-36,45H,10-11,13-19,21-27,32-33H2,1-3H3,(H,58,64,65).

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 963.02 g/mol, XLogP of 8.00, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).