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

C27H28BrN3O7 — CID 3669433

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

1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3669433) has the molecular formula C27H28BrN3O7 and a molecular weight of 586.44 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3669433
• Molecular Formula: C27H28BrN3O7
• Molecular Weight: 586.44 g/mol
• Exact Mass: 585.11
• IUPAC Name: 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(Br)cc1C1NC(Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)C2C(=O)N(C3CCCCC3)C(=O)C12
• InChI: InChI=1S/C27H28BrN3O7/c1-38-20-12-9-16(28)13-19(20)23-21-22(25(33)30(24(21)32)17-5-3-2-4-6-17)27(29-23,26(34)35)14-15-7-10-18(11-8-15)31(36)37/h7-13,17,21-23,29H,2-6,14H2,1H3,(H,34,35)
• InChIKey: ASDFIGAYUWLQCX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.44
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3669433) is 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(Br)cc1C1NC(Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)C2C(=O)N(C3CCCCC3)C(=O)C12.

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

The InChIKey is ASDFIGAYUWLQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O7/c1-38-20-12-9-16(28)13-19(20)23-21-22(25(33)30(24(21)32)17-5-3-2-4-6-17)27(29-23,26(34)35)14-15-7-10-18(11-8-15)31(36)37/h7-13,17,21-23,29H,2-6,14H2,1H3,(H,34,35).

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

1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 586.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3669433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).