3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H28N2O4 — CID 3337227

IUPAC3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(C2NC(CC3CCCCC3)(C(=O)O)C3C(=O)NC(=O)C23)c1
InChIInChI=1S/C22H28N2O4/c1-12-8-9-13(2)15(10-12)18-16-17(20(26)23-19(16)25)22(24-18,21(27)28)11-14-6-4-3-5-7-14/h8-10,14,16-18,24H,3-7,11H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyGNSYTSGOJGQYQX-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.63
Rot. Bonds4

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

3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3337227) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3337227
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(C2NC(CC3CCCCC3)(C(=O)O)C3C(=O)NC(=O)C23)c1
InChIInChI=1S/C22H28N2O4/c1-12-8-9-13(2)15(10-12)18-16-17(20(26)23-19(16)25)22(24-18,21(27)28)11-14-6-4-3-5-7-14/h8-10,14,16-18,24H,3-7,11H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyGNSYTSGOJGQYQX-UHFFFAOYSA-N
XLogP2.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3337227) is 3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(C)c(C2NC(CC3CCCCC3)(C(=O)O)C3C(=O)NC(=O)C23)c1.
What is the InChIKey of 3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is GNSYTSGOJGQYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-12-8-9-13(2)15(10-12)18-16-17(20(26)23-19(16)25)22(24-18,21(27)28)11-14-6-4-3-5-7-14/h8-10,14,16-18,24H,3-7,11H2,1-2H3,(H,27,28)(H,23,25,26).
What are the key properties of 3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3337227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).