[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C61H71N7O12 — CID 164951619

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 164951619) has the molecular formula C61H71N7O12 and a molecular weight of 1094.28 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 164951619
• Molecular Formula: C61H71N7O12
• Molecular Weight: 1094.28 g/mol
• Exact Mass: 1093.52
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCN(C)c1ccc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(C)c(OC)c(OC)c1
• InChI: InChI=1S/C61H71N7O12/c1-8-43(40-33-38(2)57(78-7)54(35-40)77-6)59(72)67-32-12-11-18-49(67)61(74)80-51(27-20-39-21-28-52(75-4)53(34-39)76-5)45-15-9-10-19-50(45)79-37-56(70)62-30-14-31-66(3)42-24-22-41(23-25-42)64-65-47-17-13-16-44-46(47)36-68(60(44)73)48-26-29-55(69)63-58(48)71/h9-10,13,15-17,19,21-25,28,33-35,43,48-49,51H,8,11-12,14,18,20,26-27,29-32,36-37H2,1-7H3,(H,62,70)(H,63,69,71)/b65-64+/t43-,48?,49-,51+/m0/s1
• InChIKey: WKQMRXREMSIQST-SODXDBKDSA-N
• XLogP: 9.02
• TPSA: 216.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.28
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 164951619) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(=O)NCCCN(C)c1ccc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(C)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is WKQMRXREMSIQST-SODXDBKDSA-N. The full InChI is InChI=1S/C61H71N7O12/c1-8-43(40-33-38(2)57(78-7)54(35-40)77-6)59(72)67-32-12-11-18-49(67)61(74)80-51(27-20-39-21-28-52(75-4)53(34-39)76-5)45-15-9-10-19-50(45)79-37-56(70)62-30-14-31-66(3)42-24-22-41(23-25-42)64-65-47-17-13-16-44-46(47)36-68(60(44)73)48-26-29-55(69)63-58(48)71/h9-10,13,15-17,19,21-25,28,33-35,43,48-49,51H,8,11-12,14,18,20,26-27,29-32,36-37H2,1-7H3,(H,62,70)(H,63,69,71)/b65-64+/t43-,48?,49-,51+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1094.28 g/mol, XLogP of 9.02, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-N-methylanilino]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 164951619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).