4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile

C45H55N7O6 — CID 175856370

About 4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile

4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile (PubChem CID 175856370) has the molecular formula C45H55N7O6 and a molecular weight of 789.98 g/mol. Its IUPAC name is 4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile
• PubChem CID: 175856370
• Molecular Formula: C45H55N7O6
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.42
• IUPAC Name: 4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile
• SMILES: Cc1cc(OC2CCC(N3C=C(N4CCC(CN(C(C)C)C5CC(Oc6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)C5)CC4)N=CC3)CC2)cc(C)c1C#N
• InChI: InChI=1S/C45H55N7O6/c1-27(2)51(32-21-36(22-32)58-34-9-10-37-38(23-34)45(56)52(44(37)55)40-11-12-42(53)48-43(40)54)25-30-13-16-49(17-14-30)41-26-50(18-15-47-41)31-5-7-33(8-6-31)57-35-19-28(3)39(24-46)29(4)20-35/h9-10,15,19-20,23,26-27,30-33,36,40H,5-8,11-14,16-18,21-22,25H2,1-4H3,(H,48,53,54)/t31?,32?,33?,36?,40-/m1/s1
• InChIKey: ZKZYUCDHMZOYNA-YWYOHQDDSA-N
• XLogP: 5.48
• TPSA: 147.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	5.48
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-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile?

The IUPAC name of 4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile (CID 175856370) is 4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile.

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

The canonical SMILES for 4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile is Cc1cc(OC2CCC(N3C=C(N4CCC(CN(C(C)C)C5CC(Oc6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)C5)CC4)N=CC3)CC2)cc(C)c1C#N.

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

The InChIKey is ZKZYUCDHMZOYNA-YWYOHQDDSA-N. The full InChI is InChI=1S/C45H55N7O6/c1-27(2)51(32-21-36(22-32)58-34-9-10-37-38(23-34)45(56)52(44(37)55)40-11-12-42(53)48-43(40)54)25-30-13-16-49(17-14-30)41-26-50(18-15-47-41)31-5-7-33(8-6-31)57-35-19-28(3)39(24-46)29(4)20-35/h9-10,15,19-20,23,26-27,30-33,36,40H,5-8,11-14,16-18,21-22,25H2,1-4H3,(H,48,53,54)/t31?,32?,33?,36?,40-/m1/s1.

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

4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile has a molecular weight of 789.98 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]-2H-pyrazin-1-yl]cyclohexyl]oxy-2,6-dimethylbenzonitrile is sourced from PubChem (CID 175856370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).