4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile

C49H62N6O6 — CID 158191784

About 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile

4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile (PubChem CID 158191784) has the molecular formula C49H62N6O6 and a molecular weight of 831.07 g/mol. Its IUPAC name is 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile
• PubChem CID: 158191784
• Molecular Formula: C49H62N6O6
• Molecular Weight: 831.07 g/mol
• Exact Mass: 830.47
• IUPAC Name: 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile
• SMILES: Cc1cc(OC2C(C)(C)C(CC(=O)c3cnc(N4CCC(CN(C(C)C)C5CC(Oc6ccc(C(=O)CC7CCC(=O)NC7=O)cc6)C5)CC4)cn3)C2(C)C)cc(C)c1C#N
• InChI: InChI=1S/C49H62N6O6/c1-29(2)55(35-22-38(23-35)60-36-12-9-33(10-13-36)41(56)21-34-11-14-45(58)53-46(34)59)28-32-15-17-54(18-16-32)44-27-51-40(26-52-44)42(57)24-43-48(5,6)47(49(43,7)8)61-37-19-30(3)39(25-50)31(4)20-37/h9-10,12-13,19-20,26-27,29,32,34-35,38,43,47H,11,14-18,21-24,28H2,1-8H3,(H,53,58,59)
• InChIKey: FZVQSWKCIJWSSB-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 154.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.07
LogP ≤ 5	7.83
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-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile?

The IUPAC name of 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile (CID 158191784) is 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile.

What is the SMILES notation for 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile?

The canonical SMILES for 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile is Cc1cc(OC2C(C)(C)C(CC(=O)c3cnc(N4CCC(CN(C(C)C)C5CC(Oc6ccc(C(=O)CC7CCC(=O)NC7=O)cc6)C5)CC4)cn3)C2(C)C)cc(C)c1C#N.

What is the InChIKey of 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile?

The InChIKey is FZVQSWKCIJWSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N6O6/c1-29(2)55(35-22-38(23-35)60-36-12-9-33(10-13-36)41(56)21-34-11-14-45(58)53-46(34)59)28-32-15-17-54(18-16-32)44-27-51-40(26-52-44)42(57)24-43-48(5,6)47(49(43,7)8)61-37-19-30(3)39(25-50)31(4)20-37/h9-10,12-13,19-20,26-27,29,32,34-35,38,43,47H,11,14-18,21-24,28H2,1-8H3,(H,53,58,59).

What are the key properties of 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile?

4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile has a molecular weight of 831.07 g/mol, XLogP of 7.83, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[5-[4-[[[3-[4-[2-(2,6-dioxopiperidin-3-yl)acetyl]phenoxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazin-2-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile is sourced from PubChem (CID 158191784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).