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

C17H13N5O3 — CID 169331027

IUPAC4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCn1cncc1-c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C17H13N5O3/c1-21-8-19-7-12(21)9-2-4-10(5-3-9)22-13(23)6-11-14(15(22)18)17(25)20-16(11)24/h2-8H,18H2,1H3,(H,20,24,25)
InChIKeySIFCUURHPMNOGG-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.70
Rot. Bonds2

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

4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331027) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331027
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCn1cncc1-c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C17H13N5O3/c1-21-8-19-7-12(21)9-2-4-10(5-3-9)22-13(23)6-11-14(15(22)18)17(25)20-16(11)24/h2-8H,18H2,1H3,(H,20,24,25)
InChIKeySIFCUURHPMNOGG-UHFFFAOYSA-N
XLogP0.70
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.70
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-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331027) is 4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Cn1cncc1-c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1.
What is the InChIKey of 4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is SIFCUURHPMNOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-21-8-19-7-12(21)9-2-4-10(5-3-9)22-13(23)6-11-14(15(22)18)17(25)20-16(11)24/h2-8H,18H2,1H3,(H,20,24,25).
What are the key properties of 4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 335.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).