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

C23H29ClN2O5 — CID 3332738

IUPAC1-(5-chloro-2-hydroxyphenyl)-5-cyclohexyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2cc(Cl)ccc2O)C2C(=O)N(C3CCCCC3)C(=O)C21
InChIInChI=1S/C23H29ClN2O5/c1-12(2)11-23(22(30)31)18-17(19(25-23)15-10-13(24)8-9-16(15)27)20(28)26(21(18)29)14-6-4-3-5-7-14/h8-10,12,14,17-19,25,27H,3-7,11H2,1-2H3,(H,30,31)
InChIKeyUDVQIEFLPRXPRM-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.49
Rot. Bonds5

About 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

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 (PubChem CID 3332738) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-5-cyclohexyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3332738
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-5-cyclohexyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2cc(Cl)ccc2O)C2C(=O)N(C3CCCCC3)C(=O)C21
InChIInChI=1S/C23H29ClN2O5/c1-12(2)11-23(22(30)31)18-17(19(25-23)15-10-13(24)8-9-16(15)27)20(28)26(21(18)29)14-6-4-3-5-7-14/h8-10,12,14,17-19,25,27H,3-7,11H2,1-2H3,(H,30,31)
InChIKeyUDVQIEFLPRXPRM-UHFFFAOYSA-N
XLogP3.49
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3809971
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
(1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98061426
(1S,3S,3aS,6aR)-5-benzyl-1-(5-bromo-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99980435
(1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26501351
(1S,3S,3aR,6aR)-1-(5-bromo-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124820279
(1S,3S,3aR,6aS)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124767190
5-benzyl-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4165550
1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3405529
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1(C(=O)O)NC(c2cc(Cl)ccc2O)C2C(=O)N(C3CCCCC3)C(=O)C21.
What is the InChIKey of 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?
The InChIKey is UDVQIEFLPRXPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-12(2)11-23(22(30)31)18-17(19(25-23)15-10-13(24)8-9-16(15)27)20(28)26(21(18)29)14-6-4-3-5-7-14/h8-10,12,14,17-19,25,27H,3-7,11H2,1-2H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 448.95 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3332738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).