4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile

C46H59N7O6 — CID 175856286

About 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile

4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile (PubChem CID 175856286) has the molecular formula C46H59N7O6 and a molecular weight of 806.02 g/mol. Its IUPAC name is 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile
• PubChem CID: 175856286
• Molecular Formula: C46H59N7O6
• Molecular Weight: 806.02 g/mol
• Exact Mass: 805.45
• IUPAC Name: 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile
• SMILES: COc1cc(OC2CCC(N3C=C(N4CCC(CN(C(C)C)C5CCC(Oc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)N=CC3)CC2)ccc1C#N
• InChI: InChI=1S/C46H59N7O6/c1-30(2)52(35-7-12-37(13-8-35)58-38-14-15-40-33(24-38)28-53(46(40)56)41-16-17-44(54)49-45(41)55)27-31-18-21-50(22-19-31)43-29-51(23-20-48-43)34-5-10-36(11-6-34)59-39-9-4-32(26-47)42(25-39)57-3/h4,9,14-15,20,24-25,29-31,34-37,41H,5-8,10-13,16-19,21-23,27-28H2,1-3H3,(H,49,54,55)
• InChIKey: BDSUBRXBLJXSOP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 140.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.02
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile?

The IUPAC name of 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile (CID 175856286) is 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile.

What is the SMILES notation for 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile?

The canonical SMILES for 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile is COc1cc(OC2CCC(N3C=C(N4CCC(CN(C(C)C)C5CCC(Oc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)N=CC3)CC2)ccc1C#N.

What is the InChIKey of 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile?

The InChIKey is BDSUBRXBLJXSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59N7O6/c1-30(2)52(35-7-12-37(13-8-35)58-38-14-15-40-33(24-38)28-53(46(40)56)41-16-17-44(54)49-45(41)55)27-31-18-21-50(22-19-31)43-29-51(23-20-48-43)34-5-10-36(11-6-34)59-39-9-4-32(26-47)42(25-39)57-3/h4,9,14-15,20,24-25,29-31,34-37,41H,5-8,10-13,16-19,21-23,27-28H2,1-3H3,(H,49,54,55).

What are the key properties of 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile?

4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile has a molecular weight of 806.02 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2-methoxybenzonitrile is sourced from PubChem (CID 175856286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).