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

C25H28N2O6 — CID 3793692

IUPAC3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(C(C)(C)C)C(=O)C23)ccc1O
InChIInChI=1S/C25H28N2O6/c1-24(2,3)27-21(29)18-19(22(27)30)25(23(31)32,13-14-8-6-5-7-9-14)26-20(18)15-10-11-16(28)17(12-15)33-4/h5-12,18-20,26,28H,13H2,1-4H3,(H,31,32)
InChIKeyRKWSRBOYYDVONG-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.51
Rot. Bonds5

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

3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3793692) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3793692
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(C(C)(C)C)C(=O)C23)ccc1O
InChIInChI=1S/C25H28N2O6/c1-24(2,3)27-21(29)18-19(22(27)30)25(23(31)32,13-14-8-6-5-7-9-14)26-20(18)15-10-11-16(28)17(12-15)33-4/h5-12,18-20,26,28H,13H2,1-4H3,(H,31,32)
InChIKeyRKWSRBOYYDVONG-UHFFFAOYSA-N
XLogP2.51
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-1-(3,4-dimethoxyphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798753
(1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98091373
(1R,3S,3aS,6aS)-3-benzyl-5-(2-methoxyphenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98461692
5-tert-butyl-1-(4-chlorophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5189419
5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3722573
5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871419
5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3832917
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892547
5-tert-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4687035
3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4000294
(1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100884718
5-tert-butyl-1-(4-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3873070

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3793692) is 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(C(C)(C)C)C(=O)C23)ccc1O.
What is the InChIKey of 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is RKWSRBOYYDVONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-24(2,3)27-21(29)18-19(22(27)30)25(23(31)32,13-14-8-6-5-7-9-14)26-20(18)15-10-11-16(28)17(12-15)33-4/h5-12,18-20,26,28H,13H2,1-4H3,(H,31,32).
What are the key properties of 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-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 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3793692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).