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

C25H28N2O6 — CID 3242374

IUPAC5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1O
InChIInChI=1S/C25H28N2O6/c1-14(2)12-25(24(31)32)19-18(20(26-25)16-10-7-11-17(33-3)21(16)28)22(29)27(23(19)30)13-15-8-5-4-6-9-15/h4-11,14,18-20,26,28H,12-13H2,1-3H3,(H,31,32)
InChIKeyJRTOHKDXBKZGGE-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.72
Rot. Bonds7

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

5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3242374) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3242374
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1O
InChIInChI=1S/C25H28N2O6/c1-14(2)12-25(24(31)32)19-18(20(26-25)16-10-7-11-17(33-3)21(16)28)22(29)27(23(19)30)13-15-8-5-4-6-9-15/h4-11,14,18-20,26,28H,12-13H2,1-3H3,(H,31,32)
InChIKeyJRTOHKDXBKZGGE-UHFFFAOYSA-N
XLogP2.72
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3242374) is 5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1O.
What is the InChIKey of 5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is JRTOHKDXBKZGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-14(2)12-25(24(31)32)19-18(20(26-25)16-10-7-11-17(33-3)21(16)28)22(29)27(23(19)30)13-15-8-5-4-6-9-15/h4-11,14,18-20,26,28H,12-13H2,1-3H3,(H,31,32).
What are the key properties of 5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3242374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).