N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide

C36H33N3O6 — CID 142665261

About N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide

N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide (PubChem CID 142665261) has the molecular formula C36H33N3O6 and a molecular weight of 603.68 g/mol. Its IUPAC name is N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide
• PubChem CID: 142665261
• Molecular Formula: C36H33N3O6
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.24
• IUPAC Name: N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide
• SMILES: COc1ccc(N2Cc3ccc(CN4C(=O)c5ccc(NC(C)=O)cc5C4=O)cc3C2=O)cc1OC(C)CCc1ccccc1
• InChI: InChI=1S/C36H33N3O6/c1-22(9-10-24-7-5-4-6-8-24)45-33-19-28(14-16-32(33)44-3)38-21-26-12-11-25(17-30(26)35(38)42)20-39-34(41)29-15-13-27(37-23(2)40)18-31(29)36(39)43/h4-8,11-19,22H,9-10,20-21H2,1-3H3,(H,37,40)
• InChIKey: JDQRKTJSPWMMGI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide?

The IUPAC name of N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide (CID 142665261) is N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide.

What is the SMILES notation for N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide?

The canonical SMILES for N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide is COc1ccc(N2Cc3ccc(CN4C(=O)c5ccc(NC(C)=O)cc5C4=O)cc3C2=O)cc1OC(C)CCc1ccccc1.

What is the InChIKey of N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide?

The InChIKey is JDQRKTJSPWMMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O6/c1-22(9-10-24-7-5-4-6-8-24)45-33-19-28(14-16-32(33)44-3)38-21-26-12-11-25(17-30(26)35(38)42)20-39-34(41)29-15-13-27(37-23(2)40)18-31(29)36(39)43/h4-8,11-19,22H,9-10,20-21H2,1-3H3,(H,37,40).

What are the key properties of N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide?

N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide has a molecular weight of 603.68 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxoisoindol-5-yl]acetamide is sourced from PubChem (CID 142665261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).