1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C31H24N4O4 — CID 3872121

About 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3872121) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3872121
• Molecular Formula: C31H24N4O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.18
• IUPAC Name: 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: N#Cc1ccccc1C1NC(Cc2ccc3ccccc3c2)(C(=O)O)C2C(=O)N(Cc3ccccn3)C(=O)C12
• InChI: InChI=1S/C31H24N4O4/c32-17-22-9-3-4-11-24(22)27-25-26(29(37)35(28(25)36)18-23-10-5-6-14-33-23)31(34-27,30(38)39)16-19-12-13-20-7-1-2-8-21(20)15-19/h1-15,25-27,34H,16,18H2,(H,38,39)
• InChIKey: ZNZJKEJLCHIENP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 123.39 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	516.56
LogP ≤ 5	3.62
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 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3872121) is 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is N#Cc1ccccc1C1NC(Cc2ccc3ccccc3c2)(C(=O)O)C2C(=O)N(Cc3ccccn3)C(=O)C12.

What is the InChIKey of 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is ZNZJKEJLCHIENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4/c32-17-22-9-3-4-11-24(22)27-25-26(29(37)35(28(25)36)18-23-10-5-6-14-33-23)31(34-27,30(38)39)16-19-12-13-20-7-1-2-8-21(20)15-19/h1-15,25-27,34H,16,18H2,(H,38,39).

What are the key properties of 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 516.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3872121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).