5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H25N3O5 — CID 5007934

About 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5007934) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 5007934
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1ccc(N2C(=O)C3C(c4ccccn4)NC(Cc4ccc(O)cc4)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C27H25N3O5/c1-2-16-6-10-18(11-7-16)30-24(32)21-22(25(30)33)27(26(34)35,15-17-8-12-19(31)13-9-17)29-23(21)20-5-3-4-14-28-20/h3-14,21-23,29,31H,2,15H2,1H3,(H,34,35)
• InChIKey: VWNMVJXMDPFCJZ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
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 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5007934) is 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4ccccn4)NC(Cc4ccc(O)cc4)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is VWNMVJXMDPFCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-2-16-6-10-18(11-7-16)30-24(32)21-22(25(30)33)27(26(34)35,15-17-8-12-19(31)13-9-17)29-23(21)20-5-3-4-14-28-20/h3-14,21-23,29,31H,2,15H2,1H3,(H,34,35).

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

5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5007934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).