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

C28H29N3O6 — CID 3671052

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

5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3671052) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3671052
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(C=Cc3ccccc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C28H29N3O6/c32-25-23-22(16-13-18-7-3-1-4-8-18)29-28(27(34)35,17-19-11-14-21(15-12-19)31(36)37)24(23)26(33)30(25)20-9-5-2-6-10-20/h1,3-4,7-8,11-16,20,22-24,29H,2,5-6,9-10,17H2,(H,34,35)
• InChIKey: LNTGJNAPTZYCFP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3671052) is 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(C=Cc3ccccc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1C1CCCCC1.

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

The InChIKey is LNTGJNAPTZYCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c32-25-23-22(16-13-18-7-3-1-4-8-18)29-28(27(34)35,17-19-11-14-21(15-12-19)31(36)37)24(23)26(33)30(25)20-9-5-2-6-10-20/h1,3-4,7-8,11-16,20,22-24,29H,2,5-6,9-10,17H2,(H,34,35).

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

5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 503.56 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3671052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).