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

C23H19N3O6 — CID 3736004

IUPAC5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESN#Cc1ccc(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1
InChIInChI=1S/C23H19N3O6/c24-11-13-6-8-15(9-7-13)19-17-18(23(25-19,22(31)32)10-16(27)28)21(30)26(20(17)29)12-14-4-2-1-3-5-14/h1-9,17-19,25H,10,12H2,(H,27,28)(H,31,32)
InChIKeyLAXWFYRVKMOQEA-UHFFFAOYSA-N
MW433.42 g/mol
LogP1.30
Rot. Bonds6

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

5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3736004) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is 5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3736004
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Name5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESN#Cc1ccc(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1
InChIInChI=1S/C23H19N3O6/c24-11-13-6-8-15(9-7-13)19-17-18(23(25-19,22(31)32)10-16(27)28)21(30)26(20(17)29)12-14-4-2-1-3-5-14/h1-9,17-19,25H,10,12H2,(H,27,28)(H,31,32)
InChIKeyLAXWFYRVKMOQEA-UHFFFAOYSA-N
XLogP1.30
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3695304
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3522785
3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3734881
3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3738349
5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3732783
3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3870763
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3735995
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871259
5-tert-butyl-1-(4-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3813315
3-benzyl-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3781671
methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133112631
5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3870739

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3736004) is 5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is N#Cc1ccc(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1.
What is the InChIKey of 5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LAXWFYRVKMOQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6/c24-11-13-6-8-15(9-7-13)19-17-18(23(25-19,22(31)32)10-16(27)28)21(30)26(20(17)29)12-14-4-2-1-3-5-14/h1-9,17-19,25H,10,12H2,(H,27,28)(H,31,32).
What are the key properties of 5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 433.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3736004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).