N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide

C28H26N4O6 — CID 146438189

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide (PubChem CID 146438189) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide
• PubChem CID: 146438189
• Molecular Formula: C28H26N4O6
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)C/N=C/C4=C(O)CC(c5ccccc5)CC4=O)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H26N4O6/c33-23-11-17(16-5-2-1-3-6-16)12-24(34)19(23)13-29-14-26(36)30-21-8-4-7-18-20(21)15-32(28(18)38)22-9-10-25(35)31-27(22)37/h1-8,13,17,22,33H,9-12,14-15H2,(H,30,36)(H,31,35,37)/b29-13+
• InChIKey: YXMJVEZHFKCQSJ-VFLNYLIXSA-N
• XLogP: 2.42
• TPSA: 145.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide (CID 146438189) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide.

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

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide is O=C1CCC(N2Cc3c(NC(=O)C/N=C/C4=C(O)CC(c5ccccc5)CC4=O)cccc3C2=O)C(=O)N1.

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

The InChIKey is YXMJVEZHFKCQSJ-VFLNYLIXSA-N. The full InChI is InChI=1S/C28H26N4O6/c33-23-11-17(16-5-2-1-3-6-16)12-24(34)19(23)13-29-14-26(36)30-21-8-4-7-18-20(21)15-32(28(18)38)22-9-10-25(35)31-27(22)37/h1-8,13,17,22,33H,9-12,14-15H2,(H,30,36)(H,31,35,37)/b29-13+.

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

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide has a molecular weight of 514.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 146438189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).