3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one

C16H19NO2 — CID 72699600

IUPAC3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one
SMILESCC(C)(C)C1Cc2[nH]c(=O)c3ccccc3c2CO1
InChIInChI=1S/C16H19NO2/c1-16(2,3)14-8-13-12(9-19-14)10-6-4-5-7-11(10)15(18)17-13/h4-7,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyFDRSTRFXLSPIHO-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.02
Rot. Bonds

About 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one

3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one (PubChem CID 72699600) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one
PubChem CID72699600
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one
SMILESCC(C)(C)C1Cc2[nH]c(=O)c3ccccc3c2CO1
InChIInChI=1S/C16H19NO2/c1-16(2,3)14-8-13-12(9-19-14)10-6-4-5-7-11(10)15(18)17-13/h4-7,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyFDRSTRFXLSPIHO-UHFFFAOYSA-N
XLogP3.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one?
The IUPAC name of 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one (CID 72699600) is 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one.
What is the SMILES notation for 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one?
The canonical SMILES for 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one is CC(C)(C)C1Cc2[nH]c(=O)c3ccccc3c2CO1.
What is the InChIKey of 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one?
The InChIKey is FDRSTRFXLSPIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-16(2,3)14-8-13-12(9-19-14)10-6-4-5-7-11(10)15(18)17-13/h4-7,14H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one?
3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one has a molecular weight of 257.33 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one is sourced from PubChem (CID 72699600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).