5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C22H22N2O6 — CID 4577428

IUPAC5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCOc1ccc(C2[NH2+]C(C)(C(=O)[O-])C3C(=O)N(Cc4ccccc4)C(=O)C23)c(O)c1
InChIInChI=1S/C22H22N2O6/c1-22(21(28)29)17-16(18(23-22)14-9-8-13(30-2)10-15(14)25)19(26)24(20(17)27)11-12-6-4-3-5-7-12/h3-10,16-18,23,25H,11H2,1-2H3,(H,28,29)
InChIKeyBAAZBPOREHGYMT-UHFFFAOYSA-N
MW410.43 g/mol
LogP-0.67
Rot. Bonds5

About 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 4577428) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Name5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID4577428
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCOc1ccc(C2[NH2+]C(C)(C(=O)[O-])C3C(=O)N(Cc4ccccc4)C(=O)C23)c(O)c1
InChIInChI=1S/C22H22N2O6/c1-22(21(28)29)17-16(18(23-22)14-9-8-13(30-2)10-15(14)25)19(26)24(20(17)27)11-12-6-4-3-5-7-12/h3-10,16-18,23,25H,11H2,1-2H3,(H,28,29)
InChIKeyBAAZBPOREHGYMT-UHFFFAOYSA-N
XLogP-0.67
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(1R,3S,3aS,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7277327
(1R,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124821109
(1R,3R,3aS,6aS)-5-benzyl-1-(2,4-dihydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7282674
(1S,3S,3aS,6aR)-5-benzyl-1-(2-hydroxy-5-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99737035
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
(1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99736291
2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3345912
N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide
CID 126229501
1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 4148955
ethyl (1R,3R,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7404172
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901894

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 4577428) is 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is COc1ccc(C2[NH2+]C(C)(C(=O)[O-])C3C(=O)N(Cc4ccccc4)C(=O)C23)c(O)c1.
What is the InChIKey of 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is BAAZBPOREHGYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-22(21(28)29)17-16(18(23-22)14-9-8-13(30-2)10-15(14)25)19(26)24(20(17)27)11-12-6-4-3-5-7-12/h3-10,16-18,23,25H,11H2,1-2H3,(H,28,29).
What are the key properties of 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(2-hydroxy-4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 4577428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).