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

C21H27BrN2O7 — CID 3402150

IUPAC1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3cc(Br)c(OC)c(OC)c3)NC(C(=O)O)(C(C)O)C2C1=O
InChIInChI=1S/C21H27BrN2O7/c1-5-6-7-24-18(26)14-15(19(24)27)21(10(2)25,20(28)29)23-16(14)11-8-12(22)17(31-4)13(9-11)30-3/h8-10,14-16,23,25H,5-7H2,1-4H3,(H,28,29)
InChIKeyDFFVDYLPZIMNBF-UHFFFAOYSA-N
MW499.36 g/mol
LogP1.72
Rot. Bonds8

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

1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3402150) has the molecular formula C21H27BrN2O7 and a molecular weight of 499.36 g/mol. Its IUPAC name is 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-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-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3402150
Molecular FormulaC21H27BrN2O7
Molecular Weight499.36 g/mol
Exact Mass498.10
IUPAC Name1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3cc(Br)c(OC)c(OC)c3)NC(C(=O)O)(C(C)O)C2C1=O
InChIInChI=1S/C21H27BrN2O7/c1-5-6-7-24-18(26)14-15(19(24)27)21(10(2)25,20(28)29)23-16(14)11-8-12(22)17(31-4)13(9-11)30-3/h8-10,14-16,23,25H,5-7H2,1-4H3,(H,28,29)
InChIKeyDFFVDYLPZIMNBF-UHFFFAOYSA-N
XLogP1.72
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4600395
5-butyl-1-(4-cyanophenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3760394
5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3402249
5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3472067
methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320836
1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3851284
5-butyl-1-[2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3866668
ethyl (1R,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7215755
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
(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894009
5-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3455518
5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3456478

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-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-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3402150) is 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-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-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-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-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3cc(Br)c(OC)c(OC)c3)NC(C(=O)O)(C(C)O)C2C1=O.
What is the InChIKey of 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is DFFVDYLPZIMNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O7/c1-5-6-7-24-18(26)14-15(19(24)27)21(10(2)25,20(28)29)23-16(14)11-8-12(22)17(31-4)13(9-11)30-3/h8-10,14-16,23,25H,5-7H2,1-4H3,(H,28,29).
What are the key properties of 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 499.36 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4,5-dimethoxyphenyl)-5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).