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

C13H14N2O4 — CID 104683031

IUPAC5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid
SMILESCC(CCCN1C(=O)c2cccnc2C1=O)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-8(13(18)19)4-3-7-15-11(16)9-5-2-6-14-10(9)12(15)17/h2,5-6,8H,3-4,7H2,1H3,(H,18,19)
InChIKeyRJOPUJOVFHODNJ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.18
Rot. Bonds5

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

5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid (PubChem CID 104683031) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid
PubChem CID104683031
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid
SMILESCC(CCCN1C(=O)c2cccnc2C1=O)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-8(13(18)19)4-3-7-15-11(16)9-5-2-6-14-10(9)12(15)17/h2,5-6,8H,3-4,7H2,1H3,(H,18,19)
InChIKeyRJOPUJOVFHODNJ-UHFFFAOYSA-N
XLogP1.18
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.18
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

4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid
CID 80540196
6-(3-hydroxypropyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 61206961
6-pent-4-ynylpyrrolo[3,4-b]pyridine-5,7-dione
CID 106220357
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide
CID 71946746
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(1-phenylethyl)propanamide
CID 113202514
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 113082105
6-(4-hydroxy-2-methylbutyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 66106725
6-(hydroxymethyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 2133484
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid
CID 54892623
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 113202585
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(1-methylpyrazol-4-yl)propanamide
CID 71708206
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3,3-diphenylpropanamide
CID 113082139

Frequently Asked Questions

What is the IUPAC name of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid?
The IUPAC name of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid (CID 104683031) is 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid.
What is the SMILES notation for 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid?
The canonical SMILES for 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid is CC(CCCN1C(=O)c2cccnc2C1=O)C(=O)O.
What is the InChIKey of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid?
The InChIKey is RJOPUJOVFHODNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8(13(18)19)4-3-7-15-11(16)9-5-2-6-14-10(9)12(15)17/h2,5-6,8H,3-4,7H2,1H3,(H,18,19).
What are the key properties of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid?
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpentanoic acid is sourced from PubChem (CID 104683031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).