5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C25H28N2O5 — CID 3353905

IUPAC5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2ccccc2OC)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C25H28N2O5/c1-4-15(2)25(24(30)31)20-19(21(26-25)17-12-8-9-13-18(17)32-3)22(28)27(23(20)29)14-16-10-6-5-7-11-16/h5-13,15,19-21,26H,4,14H2,1-3H3,(H,30,31)
InChIKeyLPSYOUMSSIRJIB-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.01
Rot. Bonds7

About 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3353905) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3353905
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2ccccc2OC)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C25H28N2O5/c1-4-15(2)25(24(30)31)20-19(21(26-25)17-12-8-9-13-18(17)32-3)22(28)27(23(20)29)14-16-10-6-5-7-11-16/h5-13,15,19-21,26H,4,14H2,1-3H3,(H,30,31)
InChIKeyLPSYOUMSSIRJIB-UHFFFAOYSA-N
XLogP3.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3789157
(1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99736291
3-butan-2-yl-5-(2,6-diethylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5171238
3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3769181
1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3472450
5-benzyl-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3757000
methyl 1-(2-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217376
5-benzyl-1-naphthalen-2-yl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871998
5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3744558
(1R,3S,3aR,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7127424
5-benzyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3861604
(1R,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124821109

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3353905) is 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC(C)C1(C(=O)O)NC(c2ccccc2OC)C2C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LPSYOUMSSIRJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-15(2)25(24(30)31)20-19(21(26-25)17-12-8-9-13-18(17)32-3)22(28)27(23(20)29)14-16-10-6-5-7-11-16/h5-13,15,19-21,26H,4,14H2,1-3H3,(H,30,31).
What are the key properties of 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3353905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).