[3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

C57H69N5O14 — CID 121448855

About [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

[3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 121448855) has the molecular formula C57H69N5O14 and a molecular weight of 1048.20 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
• PubChem CID: 121448855
• Molecular Formula: C57H69N5O14
• Molecular Weight: 1048.20 g/mol
• Exact Mass: 1047.48
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
• SMILES: COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCCCCCCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)cc1OC
• InChI: InChI=1S/C57H69N5O14/c1-70-46-25-22-36(29-47(46)71-2)21-24-45(76-57(69)44-19-10-12-28-61(44)53(66)32-37-30-48(72-3)54(74-5)49(31-37)73-4)38-15-13-16-39(33-38)75-35-52(65)58-27-11-8-6-7-9-20-50(63)59-42-18-14-17-40-41(42)34-62(56(40)68)43-23-26-51(64)60-55(43)67/h13-18,22,25,29-31,33,43-45H,6-12,19-21,23-24,26-28,32,34-35H2,1-5H3,(H,58,65)(H,59,63)(H,60,64,67)
• InChIKey: CYBLOCJGJULIIZ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 226.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.20
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 121448855) is [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCCCCCCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)cc1OC.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The InChIKey is CYBLOCJGJULIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69N5O14/c1-70-46-25-22-36(29-47(46)71-2)21-24-45(76-57(69)44-19-10-12-28-61(44)53(66)32-37-30-48(72-3)54(74-5)49(31-37)73-4)38-15-13-16-39(33-38)75-35-52(65)58-27-11-8-6-7-9-20-50(63)59-42-18-14-17-40-41(42)34-62(56(40)68)43-23-26-51(64)60-55(43)67/h13-18,22,25,29-31,33,43-45H,6-12,19-21,23-24,26-28,32,34-35H2,1-5H3,(H,58,65)(H,59,63)(H,60,64,67).

What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

[3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 1048.20 g/mol, XLogP of 6.81, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-8-oxooctyl]amino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 121448855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).