2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C44H48ClN7O5 — CID 170197444

About 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 170197444) has the molecular formula C44H48ClN7O5 and a molecular weight of 790.37 g/mol. Its IUPAC name is 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
• PubChem CID: 170197444
• Molecular Formula: C44H48ClN7O5
• Molecular Weight: 790.37 g/mol
• Exact Mass: 789.34
• IUPAC Name: 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
• SMILES: N#Cc1ccc(OC2CC3CCC(C2)N3Cc2ccc(N3CCN(CC4CCC(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)cc1Cl
• InChI: InChI=1S/C44H48ClN7O5/c45-37-22-33(12-9-30(37)23-46)57-34-20-31-10-11-32(21-34)51(31)26-28-6-14-39(47-24-28)50-18-16-49(17-19-50)25-27-4-7-29(8-5-27)35-2-1-3-36-41(35)44(56)52(43(36)55)38-13-15-40(53)48-42(38)54/h1-3,6,9,12,14,22,24,27,29,31-32,34,38H,4-5,7-8,10-11,13,15-21,25-26H2,(H,48,53,54)
• InChIKey: VEQKQIYEHKXBDX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 139.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.37
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

The IUPAC name of 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 170197444) is 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

What is the SMILES notation for 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

The canonical SMILES for 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is N#Cc1ccc(OC2CC3CCC(C2)N3Cc2ccc(N3CCN(CC4CCC(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)cc1Cl.

What is the InChIKey of 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

The InChIKey is VEQKQIYEHKXBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClN7O5/c45-37-22-33(12-9-30(37)23-46)57-34-20-31-10-11-32(21-34)51(31)26-28-6-14-39(47-24-28)50-18-16-49(17-19-50)25-27-4-7-29(8-5-27)35-2-1-3-36-41(35)44(56)52(43(36)55)38-13-15-40(53)48-42(38)54/h1-3,6,9,12,14,22,24,27,29,31-32,34,38H,4-5,7-8,10-11,13,15-21,25-26H2,(H,48,53,54).

What are the key properties of 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 790.37 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[8-[[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]cyclohexyl]methyl]piperazin-1-yl]-3-pyridinyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 170197444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).