5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C29H31BrN2O6 — CID 5091908

About 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5091908) has the molecular formula C29H31BrN2O6 and a molecular weight of 583.48 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 5091908
• Molecular Formula: C29H31BrN2O6
• Molecular Weight: 583.48 g/mol
• Exact Mass: 582.14
• IUPAC Name: 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(Br)cc1C1NC(CC2CCCCC2)(C(=O)O)C2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)C12
• InChI: InChI=1S/C29H31BrN2O6/c1-16(33)18-8-11-20(12-9-18)32-26(34)23-24(27(32)35)29(28(36)37,15-17-6-4-3-5-7-17)31-25(23)21-14-19(30)10-13-22(21)38-2/h8-14,17,23-25,31H,3-7,15H2,1-2H3,(H,36,37)
• InChIKey: SNWUHPMVQHGEKI-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
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 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5091908) is 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(Br)cc1C1NC(CC2CCCCC2)(C(=O)O)C2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)C12.

What is the InChIKey of 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is SNWUHPMVQHGEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O6/c1-16(33)18-8-11-20(12-9-18)32-26(34)23-24(27(32)35)29(28(36)37,15-17-6-4-3-5-7-17)31-25(23)21-14-19(30)10-13-22(21)38-2/h8-14,17,23-25,31H,3-7,15H2,1-2H3,(H,36,37).

What are the key properties of 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 583.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5091908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).