(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

C21H20N2O6 — CID 100804690

IUPAC(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
SMILESCOc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c(OC)c1
InChIInChI=1S/C21H20N2O6/c1-28-12-8-9-13(14(10-12)29-2)17-15-16(18(22-17)21(26)27)20(25)23(19(15)24)11-6-4-3-5-7-11/h3-10,15-18,22H,1-2H3,(H,26,27)/t15-,16-,17+,18+/m1/s1
InChIKeyLRFLYGAWILIZLP-BDXSIMOUSA-N
MW396.40 g/mol
LogP1.61
Rot. Bonds5

About (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

(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 (PubChem CID 100804690) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100804690
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(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
SMILESCOc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c(OC)c1
InChIInChI=1S/C21H20N2O6/c1-28-12-8-9-13(14(10-12)29-2)17-15-16(18(22-17)21(26)27)20(25)23(19(15)24)11-6-4-3-5-7-11/h3-10,15-18,22H,1-2H3,(H,26,27)/t15-,16-,17+,18+/m1/s1
InChIKeyLRFLYGAWILIZLP-BDXSIMOUSA-N
XLogP1.61
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,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
methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217529
ethyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217520
(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
(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7622653
(1S,3R,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774711
(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351900
methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98174095
(1R,3S,3aR,6aR)-1-(3-ethoxy-2-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99736691

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is LRFLYGAWILIZLP-BDXSIMOUSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-28-12-8-9-13(14(10-12)29-2)17-15-16(18(22-17)21(26)27)20(25)23(19(15)24)11-6-4-3-5-7-11/h3-10,15-18,22H,1-2H3,(H,26,27)/t15-,16-,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100804690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).