3-chloro-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]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C49H56ClN9O4 — CID 167091680

About 3-chloro-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]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)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 167091680) has the molecular formula C49H56ClN9O4 and a molecular weight of 870.50 g/mol. Its IUPAC name is 3-chloro-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]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)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 167091680
• Molecular Formula: C49H56ClN9O4
• Molecular Weight: 870.50 g/mol
• Exact Mass: 869.41
• IUPAC Name: 3-chloro-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]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(C4CCN(C5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)cc21
• InChI: InChI=1S/C49H56ClN9O4/c1-49(2,36-26-32(30-51)27-37(50)28-36)35-4-7-41(8-5-35)63-31-38-12-19-52-47(53-38)58-24-17-39(18-25-58)56-20-13-33(14-21-56)34-15-22-57(23-16-34)40-6-9-42-44(29-40)55(3)48(62)59(42)43-10-11-45(60)54-46(43)61/h4-9,12,19,26-29,33-34,39,43H,10-11,13-18,20-25,31H2,1-3H3,(H,54,60,61)
• InChIKey: QNVHNTTVGFYJFT-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 141.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.50
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
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)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]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)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 167091680) is 3-chloro-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]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)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]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)-3-methyl-2-oxobenzimidazol-5-yl]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)c2ccc(N3CCC(C4CCN(C5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)cc21.

What is the InChIKey of 3-chloro-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]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is QNVHNTTVGFYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClN9O4/c1-49(2,36-26-32(30-51)27-37(50)28-36)35-4-7-41(8-5-35)63-31-38-12-19-52-47(53-38)58-24-17-39(18-25-58)56-20-13-33(14-21-56)34-15-22-57(23-16-34)40-6-9-42-44(29-40)55(3)48(62)59(42)43-10-11-45(60)54-46(43)61/h4-9,12,19,26-29,33-34,39,43H,10-11,13-18,20-25,31H2,1-3H3,(H,54,60,61).

What are the key properties of 3-chloro-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]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)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 870.50 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 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)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 167091680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).