4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C16H11N3O4 — CID 169329261

IUPAC4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESC#Cc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)ccc1OC
InChIInChI=1S/C16H11N3O4/c1-3-8-6-9(4-5-11(8)23-2)19-12(20)7-10-13(14(19)17)16(22)18-15(10)21/h1,4-7H,17H2,2H3,(H,18,21,22)
InChIKeyGGJCWRFMSHTBDO-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.29
Rot. Bonds2

About 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329261) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329261
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESC#Cc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)ccc1OC
InChIInChI=1S/C16H11N3O4/c1-3-8-6-9(4-5-11(8)23-2)19-12(20)7-10-13(14(19)17)16(22)18-15(10)21/h1,4-7H,17H2,2H3,(H,18,21,22)
InChIKeyGGJCWRFMSHTBDO-UHFFFAOYSA-N
XLogP0.29
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329261) is 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is C#Cc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)ccc1OC.
What is the InChIKey of 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is GGJCWRFMSHTBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c1-3-8-6-9(4-5-11(8)23-2)19-12(20)7-10-13(14(19)17)16(22)18-15(10)21/h1,4-7H,17H2,2H3,(H,18,21,22).
What are the key properties of 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 309.28 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).