4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C22H16N4O4 — CID 169328719

IUPAC4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccccc1-c1nc2cc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc(C)c2o1
InChIInChI=1S/C22H16N4O4/c1-10-5-3-4-6-13(10)22-24-15-8-12(7-11(2)18(15)30-22)26-16(27)9-14-17(19(26)23)21(29)25-20(14)28/h3-9H,23H2,1-2H3,(H,25,28,29)
InChIKeyJDZFKHHNEQAUSK-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.73
Rot. Bonds2

About 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328719) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328719
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccccc1-c1nc2cc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc(C)c2o1
InChIInChI=1S/C22H16N4O4/c1-10-5-3-4-6-13(10)22-24-15-8-12(7-11(2)18(15)30-22)26-16(27)9-14-17(19(26)23)21(29)25-20(14)28/h3-9H,23H2,1-2H3,(H,25,28,29)
InChIKeyJDZFKHHNEQAUSK-UHFFFAOYSA-N
XLogP2.73
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.73
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-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329749
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
4-amino-5-(2-methyl-1-benzofuran-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327876
4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328473
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
4-amino-5-(2-fluoro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326835
4-amino-5-(2-chloro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331307
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
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-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328719) is 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1ccccc1-c1nc2cc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc(C)c2o1.
What is the InChIKey of 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is JDZFKHHNEQAUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-10-5-3-4-6-13(10)22-24-15-8-12(7-11(2)18(15)30-22)26-16(27)9-14-17(19(26)23)21(29)25-20(14)28/h3-9H,23H2,1-2H3,(H,25,28,29).
What are the key properties of 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 400.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).