5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C26H30N2O5 — CID 3780898

IUPAC5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3ccccc3C)NC(C(=O)O)(C(C)O)C2C1=O
InChIInChI=1S/C26H30N2O5/c1-5-16-11-9-12-17(6-2)22(16)28-23(30)19-20(24(28)31)26(15(4)29,25(32)33)27-21(19)18-13-8-7-10-14(18)3/h7-13,15,19-21,27,29H,5-6H2,1-4H3,(H,32,33)
InChIKeyUMQWUERLMJAMDZ-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.77
Rot. Bonds6

About 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3780898) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3780898
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3ccccc3C)NC(C(=O)O)(C(C)O)C2C1=O
InChIInChI=1S/C26H30N2O5/c1-5-16-11-9-12-17(6-2)22(16)28-23(30)19-20(24(28)31)26(15(4)29,25(32)33)27-21(19)18-13-8-7-10-14(18)3/h7-13,15,19-21,27,29H,5-6H2,1-4H3,(H,32,33)
InChIKeyUMQWUERLMJAMDZ-UHFFFAOYSA-N
XLogP2.77
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3780898) is 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-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)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3ccccc3C)NC(C(=O)O)(C(C)O)C2C1=O.
What is the InChIKey of 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is UMQWUERLMJAMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-16-11-9-12-17(6-2)22(16)28-23(30)19-20(24(28)31)26(15(4)29,25(32)33)27-21(19)18-13-8-7-10-14(18)3/h7-13,15,19-21,27,29H,5-6H2,1-4H3,(H,32,33).
What are the key properties of 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3780898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).