1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C18H22N2O6 — CID 5104258

IUPAC1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O
InChIInChI=1S/C18H22N2O6/c1-8(2)20-15(22)11-12(16(20)23)18(3,17(24)25)19-13(11)9-6-5-7-10(26-4)14(9)21/h5-8,11-13,19,21H,1-4H3,(H,24,25)
InChIKeyWNPOIOPYLLSBQR-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.90
Rot. Bonds4

About 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5104258) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5104258
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O
InChIInChI=1S/C18H22N2O6/c1-8(2)20-15(22)11-12(16(20)23)18(3,17(24)25)19-13(11)9-6-5-7-10(26-4)14(9)21/h5-8,11-13,19,21H,1-4H3,(H,24,25)
InChIKeyWNPOIOPYLLSBQR-UHFFFAOYSA-N
XLogP0.90
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.90
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5104258) is 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O.
What is the InChIKey of 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is WNPOIOPYLLSBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-8(2)20-15(22)11-12(16(20)23)18(3,17(24)25)19-13(11)9-6-5-7-10(26-4)14(9)21/h5-8,11-13,19,21H,1-4H3,(H,24,25).
What are the key properties of 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5104258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).