1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C18H22N2O6 — CID 5189417

About 1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5189417) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 5189417
• Molecular Formula: C18H22N2O6
• Molecular Weight: 362.38 g/mol
• Exact Mass: 362.15
• IUPAC Name: 1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(C2NC(C(=O)O)(C(C)C)C3C(=O)N(C)C(=O)C23)cc1O
• InChI: InChI=1S/C18H22N2O6/c1-8(2)18(17(24)25)13-12(15(22)20(3)16(13)23)14(19-18)9-5-6-11(26-4)10(21)7-9/h5-8,12-14,19,21H,1-4H3,(H,24,25)
• InChIKey: QWNWTTXFIYUNKI-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.38
LogP ≤ 5	0.76
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 1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5189417) is 1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(C2NC(C(=O)O)(C(C)C)C3C(=O)N(C)C(=O)C23)cc1O.

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

The InChIKey is QWNWTTXFIYUNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-8(2)18(17(24)25)13-12(15(22)20(3)16(13)23)14(19-18)9-5-6-11(26-4)10(21)7-9/h5-8,12-14,19,21H,1-4H3,(H,24,25).

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

1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5189417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).