3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C25H23N3O4 — CID 3698564

IUPAC3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC=CCCN1C(=O)C2C(c3ccccc3C#N)NC(Cc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C25H23N3O4/c1-2-3-13-28-22(29)19-20(23(28)30)25(24(31)32,14-16-9-5-4-6-10-16)27-21(19)18-12-8-7-11-17(18)15-26/h2,4-12,19-21,27H,1,3,13-14H2,(H,31,32)
InChIKeyIZVGDMRTFDBBKT-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.45
Rot. Bonds7

About 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3698564) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3698564
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC=CCCN1C(=O)C2C(c3ccccc3C#N)NC(Cc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C25H23N3O4/c1-2-3-13-28-22(29)19-20(23(28)30)25(24(31)32,14-16-9-5-4-6-10-16)27-21(19)18-12-8-7-11-17(18)15-26/h2,4-12,19-21,27H,1,3,13-14H2,(H,31,32)
InChIKeyIZVGDMRTFDBBKT-UHFFFAOYSA-N
XLogP2.45
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3384169
1-(2-cyanophenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3872121
3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3701558
3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3770892
1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3800386
3-benzyl-5-butyl-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3465879
5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3736004
5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3781776
(1R,3R,3aS,6aS)-3-benzyl-1-(2-hydroxy-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7319684
5-(2-hydroxyethyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3706732
3-benzyl-5-butyl-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3500544
ethyl (1R,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902462

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3698564) is 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C=CCCN1C(=O)C2C(c3ccccc3C#N)NC(Cc3ccccc3)(C(=O)O)C2C1=O.
What is the InChIKey of 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is IZVGDMRTFDBBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-2-3-13-28-22(29)19-20(23(28)30)25(24(31)32,14-16-9-5-4-6-10-16)27-21(19)18-12-8-7-11-17(18)15-26/h2,4-12,19-21,27H,1,3,13-14H2,(H,31,32).
What are the key properties of 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-but-3-enyl-1-(2-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3698564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).