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

C50H60ClN9O4 — CID 167091412

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

3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 167091412) has the molecular formula C50H60ClN9O4 and a molecular weight of 886.54 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-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-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 167091412
• Molecular Formula: C50H60ClN9O4
• Molecular Weight: 886.54 g/mol
• Exact Mass: 885.45
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CN1c2cc(N3CCC(C4CCN(CC5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)ccc2N(C2CCC(=O)NC2=O)C1O
• InChI: InChI=1S/C50H60ClN9O4/c1-50(2,38-26-34(30-52)27-39(51)28-38)37-4-7-42(8-5-37)64-32-40-12-19-53-48(54-40)59-22-13-33(14-23-59)31-57-20-15-35(16-21-57)36-17-24-58(25-18-36)41-6-9-43-45(29-41)56(3)49(63)60(43)44-10-11-46(61)55-47(44)62/h4-9,12,19,26-29,33,35-36,44,49,63H,10-11,13-18,20-25,31-32H2,1-3H3,(H,55,61,62)
• InChIKey: YXBWWPMNSDQCBJ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.54
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-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-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 167091412) is 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-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-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-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-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CN1c2cc(N3CCC(C4CCN(CC5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)ccc2N(C2CCC(=O)NC2=O)C1O.

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

The InChIKey is YXBWWPMNSDQCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60ClN9O4/c1-50(2,38-26-34(30-52)27-39(51)28-38)37-4-7-42(8-5-37)64-32-40-12-19-53-48(54-40)59-22-13-33(14-23-59)31-57-20-15-35(16-21-57)36-17-24-58(25-18-36)41-6-9-43-45(29-41)56(3)49(63)60(43)44-10-11-46(61)55-47(44)62/h4-9,12,19,26-29,33,35-36,44,49,63H,10-11,13-18,20-25,31-32H2,1-3H3,(H,55,61,62).

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

3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-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 886.54 g/mol, XLogP of 7.09, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-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 167091412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).