4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C16H13N3O4 — CID 169328184

IUPAC4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCC(=O)c1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H13N3O4/c1-2-11(20)8-5-3-4-6-10(8)19-12(21)7-9-13(14(19)17)16(23)18-15(9)22/h3-7H,2,17H2,1H3,(H,18,22,23)
InChIKeyIYQARPLKYFYSEC-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.90
Rot. Bonds3

About 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328184) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328184
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCC(=O)c1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H13N3O4/c1-2-11(20)8-5-3-4-6-10(8)19-12(21)7-9-13(14(19)17)16(23)18-15(9)22/h3-7H,2,17H2,1H3,(H,18,22,23)
InChIKeyIYQARPLKYFYSEC-UHFFFAOYSA-N
XLogP0.90
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
4-amino-5-[2-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]propanamide
CID 169327795
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide
CID 169328368
ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
CID 169331670
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]acetamide
CID 169328798

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328184) is 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is CCC(=O)c1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is IYQARPLKYFYSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-11(20)8-5-3-4-6-10(8)19-12(21)7-9-13(14(19)17)16(23)18-15(9)22/h3-7H,2,17H2,1H3,(H,18,22,23).
What are the key properties of 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 311.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).