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

C15H10N4O4 — CID 169329749

IUPAC4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1nc2cc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)ccc2o1
InChIInChI=1S/C15H10N4O4/c1-6-17-9-4-7(2-3-10(9)23-6)19-11(20)5-8-12(13(19)16)15(22)18-14(8)21/h2-5H,16H2,1H3,(H,18,21,22)
InChIKeyXXVIRIRYEIYLQU-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.75
Rot. Bonds1

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

4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329749) has the molecular formula C15H10N4O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329749
Molecular FormulaC15H10N4O4
Molecular Weight310.27 g/mol
Exact Mass310.07
IUPAC Name4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1nc2cc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)ccc2o1
InChIInChI=1S/C15H10N4O4/c1-6-17-9-4-7(2-3-10(9)23-6)19-11(20)5-8-12(13(19)16)15(22)18-14(8)21/h2-5H,16H2,1H3,(H,18,21,22)
InChIKeyXXVIRIRYEIYLQU-UHFFFAOYSA-N
XLogP0.75
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(2-methyl-1-benzofuran-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327876
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627
4-amino-5-(3-fluoroquinolin-7-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329246
4-amino-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331084
4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328719
4-amino-5-(1-methylindol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328611
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330460
4-amino-5-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330267
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329749) is 4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1nc2cc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)ccc2o1.
What is the InChIKey of 4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is XXVIRIRYEIYLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4/c1-6-17-9-4-7(2-3-10(9)23-6)19-11(20)5-8-12(13(19)16)15(22)18-14(8)21/h2-5H,16H2,1H3,(H,18,21,22).
What are the key properties of 4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 310.27 g/mol, XLogP of 0.75, 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-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).