N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide

C48H57ClN6O7 — CID 134441243

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide (PubChem CID 134441243) has the molecular formula C48H57ClN6O7 and a molecular weight of 865.47 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide
• PubChem CID: 134441243
• Molecular Formula: C48H57ClN6O7
• Molecular Weight: 865.47 g/mol
• Exact Mass: 864.40
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide
• SMILES: CC(C)N(CC1CCN(c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)CC1)C1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)C1
• InChI: InChI=1S/C48H57ClN6O7/c1-27(2)54(32-21-35(22-32)61-33-13-14-36-37(23-33)44(60)55(43(36)59)39-15-16-40(56)51-42(39)58)26-28-17-19-53(20-18-28)31-10-7-29(8-11-31)41(57)52-45-47(3,4)46(48(45,5)6)62-34-12-9-30(25-50)38(49)24-34/h7-14,23-24,27-28,32,35,39,43,45-46,59H,15-22,26H2,1-6H3,(H,52,57)(H,51,56,58)
• InChIKey: ADTHVTSHFHFJBA-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 164.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.47
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
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 N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide (CID 134441243) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide is CC(C)N(CC1CCN(c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)CC1)C1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)C1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide?

The InChIKey is ADTHVTSHFHFJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN6O7/c1-27(2)54(32-21-35(22-32)61-33-13-14-36-37(23-33)44(60)55(43(36)59)39-15-16-40(56)51-42(39)58)26-28-17-19-53(20-18-28)31-10-7-29(8-11-31)41(57)52-45-47(3,4)46(48(45,5)6)62-34-12-9-30(25-50)38(49)24-34/h7-14,23-24,27-28,32,35,39,43,45-46,59H,15-22,26H2,1-6H3,(H,52,57)(H,51,56,58).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide has a molecular weight of 865.47 g/mol, XLogP of 6.61, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 134441243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).