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

C29H28N2O5 — CID 3766385

IUPAC5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2cccc3ccccc23)C2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)C21
InChIInChI=1S/C29H28N2O5/c1-4-16(2)29(28(35)36)24-23(25(30-29)22-11-7-9-19-8-5-6-10-21(19)22)26(33)31(27(24)34)20-14-12-18(13-15-20)17(3)32/h5-16,23-25,30H,4H2,1-3H3,(H,35,36)
InChIKeyCYIMLFHSBUGVEU-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.36
Rot. Bonds6

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

5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3766385) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3766385
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCC(C)C1(C(=O)O)NC(c2cccc3ccccc23)C2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)C21
InChIInChI=1S/C29H28N2O5/c1-4-16(2)29(28(35)36)24-23(25(30-29)22-11-7-9-19-8-5-6-10-21(19)22)26(33)31(27(24)34)20-14-12-18(13-15-20)17(3)32/h5-16,23-25,30H,4H2,1-3H3,(H,35,36)
InChIKeyCYIMLFHSBUGVEU-UHFFFAOYSA-N
XLogP4.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-acetylphenyl)-3-(carboxymethyl)-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3298415
5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3763682
5-(4-acetylphenyl)-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3800420
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
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
5-(4-acetylphenyl)-1-(3-cyanophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3857488
3-butan-2-yl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3778041
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
5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798223
5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3832908
1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3772630
3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3778052

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3766385) is 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC(C)C1(C(=O)O)NC(c2cccc3ccccc23)C2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)C21.
What is the InChIKey of 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is CYIMLFHSBUGVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-16(2)29(28(35)36)24-23(25(30-29)22-11-7-9-19-8-5-6-10-21(19)22)26(33)31(27(24)34)20-14-12-18(13-15-20)17(3)32/h5-16,23-25,30H,4H2,1-3H3,(H,35,36).
What are the key properties of 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3766385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).