(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

C23H22Cl2N2O5 — CID 124767190

IUPAC(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
SMILESCC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C23H22Cl2N2O5/c1-11(2)10-23(22(31)32)17-16(18(26-23)14-8-12(24)9-15(25)19(14)28)20(29)27(21(17)30)13-6-4-3-5-7-13/h3-9,11,16-18,26,28H,10H2,1-2H3,(H,31,32)/t16-,17-,18+,23-/m0/s1
InChIKeyZOZMIIGYXSSJBB-OVCNXMPXSA-N
MW477.34 g/mol
LogP4.02
Rot. Bonds5

About (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

(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 (PubChem CID 124767190) has the molecular formula C23H22Cl2N2O5 and a molecular weight of 477.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124767190
Molecular FormulaC23H22Cl2N2O5
Molecular Weight477.34 g/mol
Exact Mass476.09
IUPAC Name(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
SMILESCC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C23H22Cl2N2O5/c1-11(2)10-23(22(31)32)17-16(18(26-23)14-8-12(24)9-15(25)19(14)28)20(29)27(21(17)30)13-6-4-3-5-7-13/h3-9,11,16-18,26,28H,10H2,1-2H3,(H,31,32)/t16-,17-,18+,23-/m0/s1
InChIKeyZOZMIIGYXSSJBB-OVCNXMPXSA-N
XLogP4.02
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.02
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'}

Analyze (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 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

(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
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
(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
(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
5-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703939
5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3832908
(1R,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26501253
5-(4-acetylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4989879
(1R,3S,3aR,6aS)-1-(2,4-dihydroxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 40849972
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
(1R,3S,3aR,6aS)-1-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98058720
(1R,3R,3aS,6aS)-3-ethyl-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291497

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (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?
The InChIKey is ZOZMIIGYXSSJBB-OVCNXMPXSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5/c1-11(2)10-23(22(31)32)17-16(18(26-23)14-8-12(24)9-15(25)19(14)28)20(29)27(21(17)30)13-6-4-3-5-7-13/h3-9,11,16-18,26,28H,10H2,1-2H3,(H,31,32)/t16-,17-,18+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.34 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124767190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).