(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C24H27N3O3 — CID 99803975

IUPAC(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3ccc(O)cc3)NN(Cc3ccccc3)[C@@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C24H27N3O3/c28-19-13-11-17(12-14-19)21-20-22(26(25-21)15-16-7-3-1-4-8-16)24(30)27(23(20)29)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,20-22,25,28H,2,5-6,9-10,15H2/t20-,21+,22-/m0/s1
InChIKeyOLVBUHOIWWXHMU-BDTNDASRSA-N
MW405.50 g/mol
LogP3.14
Rot. Bonds4

About (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 99803975) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID99803975
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3ccc(O)cc3)NN(Cc3ccccc3)[C@@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C24H27N3O3/c28-19-13-11-17(12-14-19)21-20-22(26(25-21)15-16-7-3-1-4-8-16)24(30)27(23(20)29)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,20-22,25,28H,2,5-6,9-10,15H2/t20-,21+,22-/m0/s1
InChIKeyOLVBUHOIWWXHMU-BDTNDASRSA-N
XLogP3.14
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione 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

(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 11893047
(3R,3aR,6aS)-1-benzyl-3-(4-chlorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6594234
2-benzyl-5-cyclohexyl-3-(3-hydroxy-4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 134083025
(3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6593595
(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6554558
benzylbenzene;1-cyclohexyl-3,4-dimethylpyrrolidine-2,5-dione;ethane
CID 167545184
(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-7-(4-hydroxyphenyl)-5-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23776948
(3R,3aR,6aS)-1-benzyl-3-(2-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6594802
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
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975003
(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98310907

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 99803975) is (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1[C@H]2[C@@H](c3ccc(O)cc3)NN(Cc3ccccc3)[C@@H]2C(=O)N1C1CCCCC1.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is OLVBUHOIWWXHMU-BDTNDASRSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-19-13-11-17(12-14-19)21-20-22(26(25-21)15-16-7-3-1-4-8-16)24(30)27(23(20)29)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,20-22,25,28H,2,5-6,9-10,15H2/t20-,21+,22-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 405.50 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-5-cyclohexyl-3-(4-hydroxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 99803975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).