3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid

C14H16N2O4 — CID 65266028

IUPAC3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C14H16N2O4/c1-13(2,12(19)20)14(3,4)16-10(17)8-6-5-7-15-9(8)11(16)18/h5-7H,1-4H3,(H,19,20)
InChIKeyRYBLGBIQIVXPHN-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.57
Rot. Bonds3

About 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid

3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid (PubChem CID 65266028) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid
PubChem CID65266028
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C14H16N2O4/c1-13(2,12(19)20)14(3,4)16-10(17)8-6-5-7-15-9(8)11(16)18/h5-7H,1-4H3,(H,19,20)
InChIKeyRYBLGBIQIVXPHN-UHFFFAOYSA-N
XLogP1.57
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5H-Pyrrolo(3,4-b)pyridine-5,7(6H)-dione
CID 72829
6-(2-oxo-2-phenylethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 852520
Stk266458
CID 2961649
6-phenyl-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 704826
6-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 706271
2-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}acetic acid
CID 4076920
6-(hydroxymethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 2133484
6-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-pyrrolo[3,4-b]pyridine-5,7-dione
CID 10450489
3-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)propanoic acid
CID 712563
3-(5,7-Dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzoic acid
CID 622617
6-{4-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-4-oxobutyl}-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 3245473
6-cyclohexyl-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 3235817

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid (CID 65266028) is 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid is CC(C)(C(=O)O)C(C)(C)N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid?
The InChIKey is RYBLGBIQIVXPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-13(2,12(19)20)14(3,4)16-10(17)8-6-5-7-15-9(8)11(16)18/h5-7H,1-4H3,(H,19,20).
What are the key properties of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid?
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).