2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

C28H25N3O7 — CID 146438527

About 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 146438527) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• PubChem CID: 146438527
• Molecular Formula: C28H25N3O7
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)COC=C4C(=O)CC(c5ccccc5)CC4=O)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H25N3O7/c32-23-11-17(16-5-2-1-3-6-16)12-24(33)20(23)14-38-15-26(35)29-21-8-4-7-18-19(21)13-31(28(18)37)22-9-10-25(34)30-27(22)36/h1-8,14,17,22H,9-13,15H2,(H,29,35)(H,30,34,36)/b20-14-
• InChIKey: GSANERHRXBCQFZ-ZHZULCJRSA-N
• XLogP: 2.00
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The IUPAC name of 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 146438527) is 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

What is the SMILES notation for 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The canonical SMILES for 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is O=C1CCC(N2Cc3c(NC(=O)COC=C4C(=O)CC(c5ccccc5)CC4=O)cccc3C2=O)C(=O)N1.

What is the InChIKey of 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The InChIKey is GSANERHRXBCQFZ-ZHZULCJRSA-N. The full InChI is InChI=1S/C28H25N3O7/c32-23-11-17(16-5-2-1-3-6-16)12-24(33)20(23)14-38-15-26(35)29-21-8-4-7-18-19(21)13-31(28(18)37)22-9-10-25(34)30-27(22)36/h1-8,14,17,22H,9-13,15H2,(H,29,35)(H,30,34,36)/b20-14-.

What are the key properties of 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 515.52 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 146438527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).