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

C29H29N3O5 — CID 3695282

IUPAC5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(=O)c1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C29H29N3O5/c1-17(33)20-11-13-22(14-12-20)32-26(34)23-24(27(32)35)29(28(36)37,15-18-5-3-2-4-6-18)31-25(23)21-9-7-19(16-30)8-10-21/h7-14,18,23-25,31H,2-6,15H2,1H3,(H,36,37)
InChIKeyCOIOXOCPJSXURH-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.00
Rot. Bonds6

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

5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3695282) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3695282
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(=O)c1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C29H29N3O5/c1-17(33)20-11-13-22(14-12-20)32-26(34)23-24(27(32)35)29(28(36)37,15-18-5-3-2-4-6-18)31-25(23)21-9-7-19(16-30)8-10-21/h7-14,18,23-25,31H,2-6,15H2,1H3,(H,36,37)
InChIKeyCOIOXOCPJSXURH-UHFFFAOYSA-N
XLogP4.00
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
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 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3695282) is 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)c1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is COIOXOCPJSXURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-17(33)20-11-13-22(14-12-20)32-26(34)23-24(27(32)35)29(28(36)37,15-18-5-3-2-4-6-18)31-25(23)21-9-7-19(16-30)8-10-21/h7-14,18,23-25,31H,2-6,15H2,1H3,(H,36,37).
What are the key properties of 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3695282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).