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

C22H27BrN2O6 — CID 3751211

IUPAC1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C1NC(C(=O)O)(C(C)O)C2C(=O)N(C3CCCCC3)C(=O)C12
InChIInChI=1S/C22H27BrN2O6/c1-11(26)22(21(29)30)17-16(18(24-22)14-10-12(23)8-9-15(14)31-2)19(27)25(20(17)28)13-6-4-3-5-7-13/h8-11,13,16-18,24,26H,3-7H2,1-2H3,(H,29,30)
InChIKeyWAZPJLXGGXBFNL-UHFFFAOYSA-N
MW495.37 g/mol
LogP2.24
Rot. Bonds5

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

1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3751211) has the molecular formula C22H27BrN2O6 and a molecular weight of 495.37 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3751211
Molecular FormulaC22H27BrN2O6
Molecular Weight495.37 g/mol
Exact Mass494.11
IUPAC Name1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C1NC(C(=O)O)(C(C)O)C2C(=O)N(C3CCCCC3)C(=O)C12
InChIInChI=1S/C22H27BrN2O6/c1-11(26)22(21(29)30)17-16(18(24-22)14-10-12(23)8-9-15(14)31-2)19(27)25(20(17)28)13-6-4-3-5-7-13/h8-11,13,16-18,24,26H,3-7H2,1-2H3,(H,29,30)
InChIKeyWAZPJLXGGXBFNL-UHFFFAOYSA-N
XLogP2.24
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
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-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3751211) is 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(Br)cc1C1NC(C(=O)O)(C(C)O)C2C(=O)N(C3CCCCC3)C(=O)C12.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is WAZPJLXGGXBFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O6/c1-11(26)22(21(29)30)17-16(18(24-22)14-10-12(23)8-9-15(14)31-2)19(27)25(20(17)28)13-6-4-3-5-7-13/h8-11,13,16-18,24,26H,3-7H2,1-2H3,(H,29,30).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-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 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3751211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).