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

C17H13N5O3 — CID 169330627

IUPAC4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1nc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2nc1C
InChIInChI=1S/C17H13N5O3/c1-7-8(2)20-12-5-9(3-4-11(12)19-7)22-13(23)6-10-14(15(22)18)17(25)21-16(10)24/h3-6H,18H2,1-2H3,(H,21,24,25)
InChIKeyXKCOHVZYOARMLQ-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.86
Rot. Bonds1

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

4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330627) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330627
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1nc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2nc1C
InChIInChI=1S/C17H13N5O3/c1-7-8(2)20-12-5-9(3-4-11(12)19-7)22-13(23)6-10-14(15(22)18)17(25)21-16(10)24/h3-6H,18H2,1-2H3,(H,21,24,25)
InChIKeyXKCOHVZYOARMLQ-UHFFFAOYSA-N
XLogP0.86
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330627) is 4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1nc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2nc1C.
What is the InChIKey of 4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is XKCOHVZYOARMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-7-8(2)20-12-5-9(3-4-11(12)19-7)22-13(23)6-10-14(15(22)18)17(25)21-16(10)24/h3-6H,18H2,1-2H3,(H,21,24,25).
What are the key properties of 4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 335.32 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).