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

C28H32N2O5 — CID 3793695

IUPAC3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1cc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)cc(C)c1O
InChIInChI=1S/C28H32N2O5/c1-16-13-19(14-17(2)24(16)31)23-21-22(26(33)30(25(21)32)20-11-7-4-8-12-20)28(29-23,27(34)35)15-18-9-5-3-6-10-18/h3,5-6,9-10,13-14,20-23,29,31H,4,7-8,11-12,15H2,1-2H3,(H,34,35)
InChIKeyBUQHJNVAXJVWCV-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.65
Rot. Bonds5

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

3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3793695) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3793695
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1cc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)cc(C)c1O
InChIInChI=1S/C28H32N2O5/c1-16-13-19(14-17(2)24(16)31)23-21-22(26(33)30(25(21)32)20-11-7-4-8-12-20)28(29-23,27(34)35)15-18-9-5-3-6-10-18/h3,5-6,9-10,13-14,20-23,29,31H,4,7-8,11-12,15H2,1-2H3,(H,34,35)
InChIKeyBUQHJNVAXJVWCV-UHFFFAOYSA-N
XLogP3.65
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5154076
5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3796143
5-cyclohexyl-1-naphthalen-1-yl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3667115
5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703945
1-(4-acetyloxyphenyl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3827711
5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4687025
1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3669433
5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3733938
5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5005408
5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3671052
1-(5-chloro-2-hydroxyphenyl)-5-cyclohexyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3332738
1-(1-benzofuran-2-yl)-5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3564458

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3793695) is 3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1cc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)cc(C)c1O.
What is the InChIKey of 3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is BUQHJNVAXJVWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-16-13-19(14-17(2)24(16)31)23-21-22(26(33)30(25(21)32)20-11-7-4-8-12-20)28(29-23,27(34)35)15-18-9-5-3-6-10-18/h3,5-6,9-10,13-14,20-23,29,31H,4,7-8,11-12,15H2,1-2H3,(H,34,35).
What are the key properties of 3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-cyclohexyl-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3793695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).