[2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate

C29H30N4O6S — CID 157023581

About [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate

[2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate (PubChem CID 157023581) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate
• PubChem CID: 157023581
• Molecular Formula: C29H30N4O6S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.19
• IUPAC Name: [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate
• SMILES: O=C1CCC(N2Cc3c(NCc4nc(COC(=O)C56CC7CC(C5)C(=O)C(C7)C6)cs4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H30N4O6S/c34-23-5-4-22(26(36)32-23)33-12-20-19(27(33)37)2-1-3-21(20)30-11-24-31-18(14-40-24)13-39-28(38)29-8-15-6-16(9-29)25(35)17(7-15)10-29/h1-3,14-17,22,30H,4-13H2,(H,32,34,36)
• InChIKey: DFVPRMQXDXLHIV-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The IUPAC name of [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate (CID 157023581) is [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate.

What is the SMILES notation for [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The canonical SMILES for [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate is O=C1CCC(N2Cc3c(NCc4nc(COC(=O)C56CC7CC(C5)C(=O)C(C7)C6)cs4)cccc3C2=O)C(=O)N1.

What is the InChIKey of [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The InChIKey is DFVPRMQXDXLHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c34-23-5-4-22(26(36)32-23)33-12-20-19(27(33)37)2-1-3-21(20)30-11-24-31-18(14-40-24)13-39-28(38)29-8-15-6-16(9-29)25(35)17(7-15)10-29/h1-3,14-17,22,30H,4-13H2,(H,32,34,36).

What are the key properties of [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate?

[2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-1,3-thiazol-4-yl]methyl 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 157023581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).