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

C16H13N3O5 — CID 169330326

IUPAC4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OC3COC3)cc1)C(=O)NC2=O
InChIInChI=1S/C16H13N3O5/c17-14-13-11(15(21)18-16(13)22)5-12(20)19(14)8-1-3-9(4-2-8)24-10-6-23-7-10/h1-5,10H,6-7,17H2,(H,18,21,22)
InChIKeyCHTFRSBNRWPBAG-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.08
Rot. Bonds3

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

4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330326) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330326
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OC3COC3)cc1)C(=O)NC2=O
InChIInChI=1S/C16H13N3O5/c17-14-13-11(15(21)18-16(13)22)5-12(20)19(14)8-1-3-9(4-2-8)24-10-6-23-7-10/h1-5,10H,6-7,17H2,(H,18,21,22)
InChIKeyCHTFRSBNRWPBAG-UHFFFAOYSA-N
XLogP0.08
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.08
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-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330326) is 4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(OC3COC3)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is CHTFRSBNRWPBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c17-14-13-11(15(21)18-16(13)22)5-12(20)19(14)8-1-3-9(4-2-8)24-10-6-23-7-10/h1-5,10H,6-7,17H2,(H,18,21,22).
What are the key properties of 4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 327.30 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).