2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate

C15H16NO4- — CID 102251803

IUPAC2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate
SMILESCC1(C)OC(=O)C(C2NCCc3ccccc32)=C([O-])O1
InChIInChI=1S/C15H17NO4/c1-15(2)19-13(17)11(14(18)20-15)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16-17H,7-8H2,1-2H3/p-1
InChIKeyFBPNXSQHVKWJBT-UHFFFAOYSA-M
MW274.30 g/mol
LogP0.75
Rot. Bonds1

About 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate

2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate (PubChem CID 102251803) has the molecular formula C15H16NO4- and a molecular weight of 274.30 g/mol. Its IUPAC name is 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate.

Molecular Properties

Compound Name2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate
PubChem CID102251803
Molecular FormulaC15H16NO4-
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate
SMILESCC1(C)OC(=O)C(C2NCCc3ccccc32)=C([O-])O1
InChIInChI=1S/C15H17NO4/c1-15(2)19-13(17)11(14(18)20-15)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16-17H,7-8H2,1-2H3/p-1
InChIKeyFBPNXSQHVKWJBT-UHFFFAOYSA-M
XLogP0.75
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate?
The IUPAC name of 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate (CID 102251803) is 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate.
What is the SMILES notation for 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate?
The canonical SMILES for 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate is CC1(C)OC(=O)C(C2NCCc3ccccc32)=C([O-])O1.
What is the InChIKey of 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate?
The InChIKey is FBPNXSQHVKWJBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17NO4/c1-15(2)19-13(17)11(14(18)20-15)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16-17H,7-8H2,1-2H3/p-1.
What are the key properties of 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate?
2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate has a molecular weight of 274.30 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-oxo-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,3-dioxin-4-olate is sourced from PubChem (CID 102251803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).