tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate

C30H36N6O9 — CID 164762845

About tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate (PubChem CID 164762845) has the molecular formula C30H36N6O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate
• PubChem CID: 164762845
• Molecular Formula: C30H36N6O9
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.25
• IUPAC Name: tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate
• SMILES: COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H36N6O9/c1-30(2,3)45-29(41)32-12-11-31-25(38)16-44-26-22(42-4)13-17(14-23(26)43-5)34-35-20-8-6-7-18-19(20)15-36(28(18)40)21-9-10-24(37)33-27(21)39/h6-8,13-14,21H,9-12,15-16H2,1-5H3,(H,31,38)(H,32,41)(H,33,37,39)/b35-34+
• InChIKey: BNALPZANTLRVTG-XAHDOWKMSA-N
• XLogP: 2.90
• TPSA: 186.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate (CID 164762845) is tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate is COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate?

The InChIKey is BNALPZANTLRVTG-XAHDOWKMSA-N. The full InChI is InChI=1S/C30H36N6O9/c1-30(2,3)45-29(41)32-12-11-31-25(38)16-44-26-22(42-4)13-17(14-23(26)43-5)34-35-20-8-6-7-18-19(20)15-36(28(18)40)21-9-10-24(37)33-27(21)39/h6-8,13-14,21H,9-12,15-16H2,1-5H3,(H,31,38)(H,32,41)(H,33,37,39)/b35-34+.

What are the key properties of tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate has a molecular weight of 624.65 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 164762845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).