5,6,7-triethoxy-4H-isoquinoline-1,3-dione

C15H19NO5 — CID 82060304

IUPAC5,6,7-triethoxy-4H-isoquinoline-1,3-dione
SMILESCCOc1cc2c(c(OCC)c1OCC)CC(=O)NC2=O
InChIInChI=1S/C15H19NO5/c1-4-19-11-7-10-9(8-12(17)16-15(10)18)13(20-5-2)14(11)21-6-3/h7H,4-6,8H2,1-3H3,(H,16,17,18)
InChIKeyQMXYEISIAFPYFC-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.70
Rot. Bonds6

About 5,6,7-triethoxy-4H-isoquinoline-1,3-dione

5,6,7-triethoxy-4H-isoquinoline-1,3-dione (PubChem CID 82060304) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5,6,7-triethoxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name5,6,7-triethoxy-4H-isoquinoline-1,3-dione
PubChem CID82060304
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name5,6,7-triethoxy-4H-isoquinoline-1,3-dione
SMILESCCOc1cc2c(c(OCC)c1OCC)CC(=O)NC2=O
InChIInChI=1S/C15H19NO5/c1-4-19-11-7-10-9(8-12(17)16-15(10)18)13(20-5-2)14(11)21-6-3/h7H,4-6,8H2,1-3H3,(H,16,17,18)
InChIKeyQMXYEISIAFPYFC-UHFFFAOYSA-N
XLogP1.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-triethoxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 5,6,7-triethoxy-4H-isoquinoline-1,3-dione (CID 82060304) is 5,6,7-triethoxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 5,6,7-triethoxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 5,6,7-triethoxy-4H-isoquinoline-1,3-dione is CCOc1cc2c(c(OCC)c1OCC)CC(=O)NC2=O.
What is the InChIKey of 5,6,7-triethoxy-4H-isoquinoline-1,3-dione?
The InChIKey is QMXYEISIAFPYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-19-11-7-10-9(8-12(17)16-15(10)18)13(20-5-2)14(11)21-6-3/h7H,4-6,8H2,1-3H3,(H,16,17,18).
What are the key properties of 5,6,7-triethoxy-4H-isoquinoline-1,3-dione?
5,6,7-triethoxy-4H-isoquinoline-1,3-dione has a molecular weight of 293.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-triethoxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 82060304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).