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

C34H37BrN6O6 — CID 146438246

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

2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 146438246) has the molecular formula C34H37BrN6O6 and a molecular weight of 705.61 g/mol. Its IUPAC name is 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• PubChem CID: 146438246
• Molecular Formula: C34H37BrN6O6
• Molecular Weight: 705.61 g/mol
• Exact Mass: 704.20
• IUPAC Name: 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CN4CCN(CC/N=C/C5=C(O)CC(c6ccccc6Br)CC5=O)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C34H37BrN6O6/c35-26-6-2-1-4-22(26)21-16-29(42)24(30(43)17-21)18-36-10-11-39-12-14-40(15-13-39)20-32(45)37-27-7-3-5-23-25(27)19-41(34(23)47)28-8-9-31(44)38-33(28)46/h1-7,18,21,28,42H,8-17,19-20H2,(H,37,45)(H,38,44,46)/b36-18+
• InChIKey: NAJVLHQVESQIOP-IZYHBKOJSA-N
• XLogP: 2.80
• TPSA: 151.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.61
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The IUPAC name of 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 146438246) is 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

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

The canonical SMILES for 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is O=C1CCC(N2Cc3c(NC(=O)CN4CCN(CC/N=C/C5=C(O)CC(c6ccccc6Br)CC5=O)CC4)cccc3C2=O)C(=O)N1.

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

The InChIKey is NAJVLHQVESQIOP-IZYHBKOJSA-N. The full InChI is InChI=1S/C34H37BrN6O6/c35-26-6-2-1-4-22(26)21-16-29(42)24(30(43)17-21)18-36-10-11-39-12-14-40(15-13-39)20-32(45)37-27-7-3-5-23-25(27)19-41(34(23)47)28-8-9-31(44)38-33(28)46/h1-7,18,21,28,42H,8-17,19-20H2,(H,37,45)(H,38,44,46)/b36-18+.

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

2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 705.61 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 146438246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).