2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile

C45H52FN7O4 — CID 168992572

About 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile

2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile (PubChem CID 168992572) has the molecular formula C45H52FN7O4 and a molecular weight of 773.95 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile
• PubChem CID: 168992572
• Molecular Formula: C45H52FN7O4
• Molecular Weight: 773.95 g/mol
• Exact Mass: 773.41
• IUPAC Name: 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile
• SMILES: COc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C7CC7)c6)CC5)c(F)c4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C45H52FN7O4/c1-57-41-25-36(22-33-28-53(45(56)43(33)41)40-8-9-42(54)48-44(40)55)52-20-18-49(19-21-52)27-29-10-14-50(15-11-29)35-6-7-37(39(46)24-35)31-12-16-51(17-13-31)34-5-4-32(26-47)38(23-34)30-2-3-30/h4-7,22-25,29-31,40H,2-3,8-21,27-28H2,1H3,(H,48,54,55)
• InChIKey: NIULXJGQUBMBAD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 112.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.95
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile?

The IUPAC name of 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile (CID 168992572) is 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile.

What is the SMILES notation for 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile?

The canonical SMILES for 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile is COc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C7CC7)c6)CC5)c(F)c4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile?

The InChIKey is NIULXJGQUBMBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52FN7O4/c1-57-41-25-36(22-33-28-53(45(56)43(33)41)40-8-9-42(54)48-44(40)55)52-20-18-49(19-21-52)27-29-10-14-50(15-11-29)35-6-7-37(39(46)24-35)31-12-16-51(17-13-31)34-5-4-32(26-47)38(23-34)30-2-3-30/h4-7,22-25,29-31,40H,2-3,8-21,27-28H2,1H3,(H,48,54,55).

What are the key properties of 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile?

2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile has a molecular weight of 773.95 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 168992572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).