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

C52H61Cl2N9O5 — CID 172511666

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 172511666) 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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 172511666
• 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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(C4CCN(C5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)c(OCCCl)c(C#N)c8)cc7)n6)CC5)CC4)CC3)c21
• InChI: InChI=1S/C52H61Cl2N9O5/c1-52(2,39-29-37(31-55)48(43(54)30-39)67-28-20-53)38-7-9-42(10-8-38)68-33-40-13-21-56-50(57-40)62-26-18-41(19-27-62)61-24-16-35(17-25-61)34-14-22-60(23-15-34)32-36-5-4-6-44-47(36)59(3)51(66)63(44)45-11-12-46(64)58-49(45)65/h4-10,13,21,29-30,34-35,41,45H,11-12,14-20,22-28,32-33H2,1-3H3,(H,58,64,65)
• InChIKey: QJBKXEZNFZAVRH-UHFFFAOYSA-N
• XLogP: 7.75
• 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	7.75
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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 172511666) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(C4CCN(C5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)c(OCCCl)c(C#N)c8)cc7)n6)CC5)CC4)CC3)c21.

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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is QJBKXEZNFZAVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61Cl2N9O5/c1-52(2,39-29-37(31-55)48(43(54)30-39)67-28-20-53)38-7-9-42(10-8-38)68-33-40-13-21-56-50(57-40)62-26-18-41(19-27-62)61-24-16-35(17-25-61)34-14-22-60(23-15-34)32-36-5-4-6-44-47(36)59(3)51(66)63(44)45-11-12-46(64)58-49(45)65/h4-10,13,21,29-30,34-35,41,45H,11-12,14-20,22-28,32-33H2,1-3H3,(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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 963.02 g/mol, XLogP of 7.75, 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-4-yl]methyl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 172511666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).