[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid

C38H40N8O9 — CID 136501734

About [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid

[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid (PubChem CID 136501734) has the molecular formula C38H40N8O9 and a molecular weight of 752.79 g/mol. Its IUPAC name is [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
• PubChem CID: 136501734
• Molecular Formula: C38H40N8O9
• Molecular Weight: 752.79 g/mol
• Exact Mass: 752.29
• IUPAC Name: [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CN(C(=O)O)c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C38H40N8O9/c1-21(2)25-16-26(31(48)17-30(25)47)34-40-41-37(53)46(34)23-8-6-22(7-9-23)18-42-12-14-43(15-13-42)33(50)20-45(38(54)55)28-5-3-4-24-27(28)19-44(36(24)52)29-10-11-32(49)39-35(29)51/h3-9,16-17,21,29,47-48H,10-15,18-20H2,1-2H3,(H,41,53)(H,54,55)(H,39,49,51)
• InChIKey: BLQIRYQUBKDUKK-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 221.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
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 [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?

The IUPAC name of [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid (CID 136501734) is [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid.

What is the SMILES notation for [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?

The canonical SMILES for [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CN(C(=O)O)c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c(O)cc1O.

What is the InChIKey of [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?

The InChIKey is BLQIRYQUBKDUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N8O9/c1-21(2)25-16-26(31(48)17-30(25)47)34-40-41-37(53)46(34)23-8-6-22(7-9-23)18-42-12-14-43(15-13-42)33(50)20-45(38(54)55)28-5-3-4-24-27(28)19-44(36(24)52)29-10-11-32(49)39-35(29)51/h3-9,16-17,21,29,47-48H,10-15,18-20H2,1-2H3,(H,41,53)(H,54,55)(H,39,49,51).

What are the key properties of [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid?

[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid has a molecular weight of 752.79 g/mol, XLogP of 2.35, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamic acid is sourced from PubChem (CID 136501734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).