1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H27BrN2O6 — CID 5103165

IUPAC1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cc(C2NC(C)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)cc(Br)c1OC
InChIInChI=1S/C22H27BrN2O6/c1-22(21(28)29)16-15(19(26)25(20(16)27)12-7-5-4-6-8-12)17(24-22)11-9-13(23)18(31-3)14(10-11)30-2/h9-10,12,15-17,24H,4-8H2,1-3H3,(H,28,29)
InChIKeyJJIYZPOJSSNCNY-UHFFFAOYSA-N
MW495.37 g/mol
LogP2.89
Rot. Bonds5

About 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5103165) has the molecular formula C22H27BrN2O6 and a molecular weight of 495.37 g/mol. Its IUPAC name is 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5103165
Molecular FormulaC22H27BrN2O6
Molecular Weight495.37 g/mol
Exact Mass494.11
IUPAC Name1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cc(C2NC(C)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)cc(Br)c1OC
InChIInChI=1S/C22H27BrN2O6/c1-22(21(28)29)16-15(19(26)25(20(16)27)12-7-5-4-6-8-12)17(24-22)11-9-13(23)18(31-3)14(10-11)30-2/h9-10,12,15-17,24H,4-8H2,1-3H3,(H,28,29)
InChIKeyJJIYZPOJSSNCNY-UHFFFAOYSA-N
XLogP2.89
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5103165) is 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cc(C2NC(C)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)cc(Br)c1OC.
What is the InChIKey of 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is JJIYZPOJSSNCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O6/c1-22(21(28)29)16-15(19(26)25(20(16)27)12-7-5-4-6-8-12)17(24-22)11-9-13(23)18(31-3)14(10-11)30-2/h9-10,12,15-17,24H,4-8H2,1-3H3,(H,28,29).
What are the key properties of 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 495.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5103165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).