5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C32H33N3O5 — CID 5005310

About 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5005310) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 5005310
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1N1C(=O)C2C(c3ccc4c(c3)c3ccccc3n4CC)NC(CO)(C(=O)O)C2C1=O
• InChI: InChI=1S/C32H33N3O5/c1-4-18-10-9-11-19(5-2)28(18)35-29(37)25-26(30(35)38)32(17-36,31(39)40)33-27(25)20-14-15-24-22(16-20)21-12-7-8-13-23(21)34(24)6-3/h7-16,25-27,33,36H,4-6,17H2,1-3H3,(H,39,40)
• InChIKey: KVHGVEWXMAPOAM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.20
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-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5005310) is 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3ccc4c(c3)c3ccccc3n4CC)NC(CO)(C(=O)O)C2C1=O.

What is the InChIKey of 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is KVHGVEWXMAPOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-4-18-10-9-11-19(5-2)28(18)35-29(37)25-26(30(35)38)32(17-36,31(39)40)33-27(25)20-14-15-24-22(16-20)21-12-7-8-13-23(21)34(24)6-3/h7-16,25-27,33,36H,4-6,17H2,1-3H3,(H,39,40).

What are the key properties of 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 539.63 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5005310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).