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

C30H29N3O6 — CID 3667115

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

5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3667115) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3667115
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: 5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3cccc4ccccc34)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C30H29N3O6/c34-27-24-25(28(35)32(27)20-9-2-1-3-10-20)30(29(36)37,17-18-13-15-21(16-14-18)33(38)39)31-26(24)23-12-6-8-19-7-4-5-11-22(19)23/h4-8,11-16,20,24-26,31H,1-3,9-10,17H2,(H,36,37)
• InChIKey: CKCVYWBFUVUKEV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.39
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-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3667115) is 5-cyclohexyl-1-naphthalen-1-yl-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 5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cccc4ccccc34)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1C1CCCCC1.

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

The InChIKey is CKCVYWBFUVUKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c34-27-24-25(28(35)32(27)20-9-2-1-3-10-20)30(29(36)37,17-18-13-15-21(16-14-18)33(38)39)31-26(24)23-12-6-8-19-7-4-5-11-22(19)23/h4-8,11-16,20,24-26,31H,1-3,9-10,17H2,(H,36,37).

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

5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 527.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3667115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).