(1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H20N2O8 — CID 124773226

IUPAC(1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]32)c1
InChIInChI=1S/C22H20N2O8/c1-31-12-6-7-14(32-2)13(9-12)17-15-16(18(23-17)22(29)30)20(26)24(19(15)25)11-5-3-4-10(8-11)21(27)28/h3-9,15-18,23H,1-2H3,(H,27,28)(H,29,30)/t15-,16+,17-,18-/m0/s1
InChIKeyZRBRCYWEXZDFLF-MHORFTMASA-N
MW440.41 g/mol
LogP1.31
Rot. Bonds6

About (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 124773226) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID124773226
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name(1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]32)c1
InChIInChI=1S/C22H20N2O8/c1-31-12-6-7-14(32-2)13(9-12)17-15-16(18(23-17)22(29)30)20(26)24(19(15)25)11-5-3-4-10(8-11)21(27)28/h3-9,15-18,23H,1-2H3,(H,27,28)(H,29,30)/t15-,16+,17-,18-/m0/s1
InChIKeyZRBRCYWEXZDFLF-MHORFTMASA-N
XLogP1.31
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[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

(1R,3S,3aR,6aR)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100804690
1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 6619094
1-(2,4-dimethoxyphenyl)-5-(2,6-dimethylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 71821116
(1R,3R,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98762773
(1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100822634
methyl (1S,3S,3aS,6aS)-5-(3-acetylphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322316
(1R,3R,3aS,6aR)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 51705405
(1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364286
3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 93235150
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503
methyl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1217339
(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98356563

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 124773226) is (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(OC)c([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]32)c1.
What is the InChIKey of (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is ZRBRCYWEXZDFLF-MHORFTMASA-N. The full InChI is InChI=1S/C22H20N2O8/c1-31-12-6-7-14(32-2)13(9-12)17-15-16(18(23-17)22(29)30)20(26)24(19(15)25)11-5-3-4-10(8-11)21(27)28/h3-9,15-18,23H,1-2H3,(H,27,28)(H,29,30)/t15-,16+,17-,18-/m0/s1.
What are the key properties of (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 440.41 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 124773226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).