4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide

C38H49FN6O4 — CID 155296773

About 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide

4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide (PubChem CID 155296773) has the molecular formula C38H49FN6O4 and a molecular weight of 672.85 g/mol. Its IUPAC name is 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
• PubChem CID: 155296773
• Molecular Formula: C38H49FN6O4
• Molecular Weight: 672.85 g/mol
• Exact Mass: 672.38
• IUPAC Name: 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
• SMILES: CC1(C)CC(C)(C)C1NC(=O)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)c(F)c1
• InChI: InChI=1S/C38H49FN6O4/c1-37(2)23-38(3,4)36(37)41-33(47)25-5-8-30(29(39)20-25)44-13-11-24(12-14-44)21-42-15-17-43(18-16-42)27-6-7-28-26(19-27)22-45(35(28)49)31-9-10-32(46)40-34(31)48/h5-8,19-20,24,31,36H,9-18,21-23H2,1-4H3,(H,41,47)(H,40,46,48)/t31-/m0/s1
• InChIKey: UMOXZBUUGGMFHW-HKBQPEDESA-N
• XLogP: 4.18
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.85
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

The IUPAC name of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide (CID 155296773) is 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide.

What is the SMILES notation for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

The canonical SMILES for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide is CC1(C)CC(C)(C)C1NC(=O)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)c(F)c1.

What is the InChIKey of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

The InChIKey is UMOXZBUUGGMFHW-HKBQPEDESA-N. The full InChI is InChI=1S/C38H49FN6O4/c1-37(2)23-38(3,4)36(37)41-33(47)25-5-8-30(29(39)20-25)44-13-11-24(12-14-44)21-42-15-17-43(18-16-42)27-6-7-28-26(19-27)22-45(35(28)49)31-9-10-32(46)40-34(31)48/h5-8,19-20,24,31,36H,9-18,21-23H2,1-4H3,(H,41,47)(H,40,46,48)/t31-/m0/s1.

What are the key properties of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide has a molecular weight of 672.85 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide is sourced from PubChem (CID 155296773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).