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

C28H32N2O5 — CID 3833391

IUPAC5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCOc1ccc(C2NC(C(=O)O)(c3ccccc3)C3C(=O)N(C4CCCCC4)C(=O)C23)cc1
InChIInChI=1S/C28H32N2O5/c1-2-17-35-21-15-13-18(14-16-21)24-22-23(26(32)30(25(22)31)20-11-7-4-8-12-20)28(29-24,27(33)34)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,20,22-24,29H,2,4,7-8,11-12,17H2,1H3,(H,33,34)
InChIKeyWAOBXQXPHCSNGG-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.03
Rot. Bonds7

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

5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3833391) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3833391
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCOc1ccc(C2NC(C(=O)O)(c3ccccc3)C3C(=O)N(C4CCCCC4)C(=O)C23)cc1
InChIInChI=1S/C28H32N2O5/c1-2-17-35-21-15-13-18(14-16-21)24-22-23(26(32)30(25(22)31)20-11-7-4-8-12-20)28(29-24,27(33)34)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,20,22-24,29H,2,4,7-8,11-12,17H2,1H3,(H,33,34)
InChIKeyWAOBXQXPHCSNGG-UHFFFAOYSA-N
XLogP4.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703945
4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3833387
5-(2,6-diethylphenyl)-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3271089
5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3271088
5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3848629
5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5156721
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
3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3770973
5-butyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703944
methyl (1S,3S,3aS,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400585
ethyl (1S,3S,3aR,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765320
3-benzyl-5-(2-methylphenyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5009766

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3833391) is 5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCOc1ccc(C2NC(C(=O)O)(c3ccccc3)C3C(=O)N(C4CCCCC4)C(=O)C23)cc1.
What is the InChIKey of 5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is WAOBXQXPHCSNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-2-17-35-21-15-13-18(14-16-21)24-22-23(26(32)30(25(22)31)20-11-7-4-8-12-20)28(29-24,27(33)34)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,20,22-24,29H,2,4,7-8,11-12,17H2,1H3,(H,33,34).
What are the key properties of 5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3833391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).