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

C24H32N2O4 — CID 3796143

IUPAC5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1cccc(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)c1
InChIInChI=1S/C24H32N2O4/c1-14(2)13-24(23(29)30)19-18(20(25-24)16-9-7-8-15(3)12-16)21(27)26(22(19)28)17-10-5-4-6-11-17/h7-9,12,14,17-20,25H,4-6,10-11,13H2,1-3H3,(H,29,30)
InChIKeyJYFKNQFQMLDSBZ-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.44
Rot. Bonds5

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

5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3796143) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3796143
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1cccc(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)c1
InChIInChI=1S/C24H32N2O4/c1-14(2)13-24(23(29)30)19-18(20(25-24)16-9-7-8-15(3)12-16)21(27)26(22(19)28)17-10-5-4-6-11-17/h7-9,12,14,17-20,25H,4-6,10-11,13H2,1-3H3,(H,29,30)
InChIKeyJYFKNQFQMLDSBZ-UHFFFAOYSA-N
XLogP3.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703945
5-ethyl-3-(2-methylpropyl)-1-naphthalen-2-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3875697
3-[3-(carbamoylamino)propyl]-5-cyclohexyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3368259
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-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3833391
5-tert-butyl-1-(4-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3873070
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
5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871992
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
5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3873068

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 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) is 5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1cccc(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(C4CCCCC4)C(=O)C23)c1.
What is the InChIKey of 5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is JYFKNQFQMLDSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-14(2)13-24(23(29)30)19-18(20(25-24)16-9-7-8-15(3)12-16)21(27)26(22(19)28)17-10-5-4-6-11-17/h7-9,12,14,17-20,25H,4-6,10-11,13H2,1-3H3,(H,29,30).
What are the key properties of 5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3796143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).