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

C28H30BrN3O8 — CID 3704345

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

1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3704345) has the molecular formula C28H30BrN3O8 and a molecular weight of 616.47 g/mol. Its IUPAC name is 1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3704345
• Molecular Formula: C28H30BrN3O8
• Molecular Weight: 616.47 g/mol
• Exact Mass: 615.12
• IUPAC Name: 1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1cc(C2NC(CC3CCCCC3)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc(Br)c1OC
• InChI: InChI=1S/C28H30BrN3O8/c1-39-20-12-16(11-19(29)24(20)40-2)23-21-22(28(30-23,27(35)36)14-15-7-4-3-5-8-15)26(34)31(25(21)33)17-9-6-10-18(13-17)32(37)38/h6,9-13,15,21-23,30H,3-5,7-8,14H2,1-2H3,(H,35,36)
• InChIKey: DPKRMGHJZYMCCR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 148.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.47
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3704345) is 1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cc(C2NC(CC3CCCCC3)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc(Br)c1OC.

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

The InChIKey is DPKRMGHJZYMCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O8/c1-39-20-12-16(11-19(29)24(20)40-2)23-21-22(28(30-23,27(35)36)14-15-7-4-3-5-8-15)26(34)31(25(21)33)17-9-6-10-18(13-17)32(37)38/h6,9-13,15,21-23,30H,3-5,7-8,14H2,1-2H3,(H,35,36).

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

1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 616.47 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4,5-dimethoxyphenyl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3704345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).