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

C21H13N5O4 — CID 169327920

IUPAC4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccccc1-c1nc(-c3ccccc3)no1)C(=O)NC2=O
InChIInChI=1S/C21H13N5O4/c22-17-16-13(19(28)24-20(16)29)10-15(27)26(17)14-9-5-4-8-12(14)21-23-18(25-30-21)11-6-2-1-3-7-11/h1-10H,22H2,(H,24,28,29)
InChIKeyQHPAVXSXXZRDNK-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.02
Rot. Bonds3

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

4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327920) has the molecular formula C21H13N5O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327920
Molecular FormulaC21H13N5O4
Molecular Weight399.37 g/mol
Exact Mass399.10
IUPAC Name4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccccc1-c1nc(-c3ccccc3)no1)C(=O)NC2=O
InChIInChI=1S/C21H13N5O4/c22-17-16-13(19(28)24-20(16)29)10-15(27)26(17)14-9-5-4-8-12(14)21-23-18(25-30-21)11-6-2-1-3-7-11/h1-10H,22H2,(H,24,28,29)
InChIKeyQHPAVXSXXZRDNK-UHFFFAOYSA-N
XLogP2.02
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-[2-(3-methylphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327671
4-amino-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331084
3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile
CID 169330096
2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]isoindole-1,3-dione
CID 168516715
4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329963
4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330161
4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329605
4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327069
4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327920) is 4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccccc1-c1nc(-c3ccccc3)no1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is QHPAVXSXXZRDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O4/c22-17-16-13(19(28)24-20(16)29)10-15(27)26(17)14-9-5-4-8-12(14)21-23-18(25-30-21)11-6-2-1-3-7-11/h1-10H,22H2,(H,24,28,29).
What are the key properties of 4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 399.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).