[3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

C64H77N7O17 — CID 166720679

About [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

[3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 166720679) has the molecular formula C64H77N7O17 and a molecular weight of 1216.35 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
• PubChem CID: 166720679
• Molecular Formula: C64H77N7O17
• Molecular Weight: 1216.35 g/mol
• Exact Mass: 1215.54
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
• SMILES: COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCc3cn(CCOCCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2)cc1OC
• InChI: InChI=1S/C64H77N7O17/c1-79-51-24-21-40(33-52(51)80-2)20-23-50(88-64(78)49-19-9-10-26-70(49)62(76)57(41-13-7-6-8-14-41)43-35-53(81-3)59(83-5)54(36-43)82-4)42-15-11-16-45(34-42)87-38-44-37-69(68-67-44)27-28-84-29-30-85-31-32-86-39-56(73)65-47-18-12-17-46-58(47)63(77)71(61(46)75)48-22-25-55(72)66-60(48)74/h11-12,15-18,21,24,33-37,41,48-50,57H,6-10,13-14,19-20,22-23,25-32,38-39H2,1-5H3,(H,65,73)(H,66,72,74)/t48?,49-,50?,57?/m0/s1
• InChIKey: AUZOIDANFXIYFS-WBYQRADWSA-N
• XLogP: 6.95
• TPSA: 273.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.35
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 166720679) is [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCc3cn(CCOCCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2)cc1OC.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The InChIKey is AUZOIDANFXIYFS-WBYQRADWSA-N. The full InChI is InChI=1S/C64H77N7O17/c1-79-51-24-21-40(33-52(51)80-2)20-23-50(88-64(78)49-19-9-10-26-70(49)62(76)57(41-13-7-6-8-14-41)43-35-53(81-3)59(83-5)54(36-43)82-4)42-15-11-16-45(34-42)87-38-44-37-69(68-67-44)27-28-84-29-30-85-31-32-86-39-56(73)65-47-18-12-17-46-58(47)63(77)71(61(46)75)48-22-25-55(72)66-60(48)74/h11-12,15-18,21,24,33-37,41,48-50,57H,6-10,13-14,19-20,22-23,25-32,38-39H2,1-5H3,(H,65,73)(H,66,72,74)/t48?,49-,50?,57?/m0/s1.

What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

[3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 1216.35 g/mol, XLogP of 6.95, 30 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2S)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 166720679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).