1,2,3-tritert-butylquinolizin-4-one

C21H31NO — CID 134237739

IUPAC1,2,3-tritert-butylquinolizin-4-one
SMILESCC(C)(C)c1c(C(C)(C)C)c(=O)n2ccccc2c1C(C)(C)C
InChIInChI=1S/C21H31NO/c1-19(2,3)15-14-12-10-11-13-22(14)18(23)17(21(7,8)9)16(15)20(4,5)6/h10-13H,1-9H3
InChIKeyDMMXNMFBTYIQMR-UHFFFAOYSA-N
MW313.48 g/mol
LogP5.19
Rot. Bonds

About 1,2,3-tritert-butylquinolizin-4-one

1,2,3-tritert-butylquinolizin-4-one (PubChem CID 134237739) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is 1,2,3-tritert-butylquinolizin-4-one.

Molecular Properties

Compound Name1,2,3-tritert-butylquinolizin-4-one
PubChem CID134237739
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC Name1,2,3-tritert-butylquinolizin-4-one
SMILESCC(C)(C)c1c(C(C)(C)C)c(=O)n2ccccc2c1C(C)(C)C
InChIInChI=1S/C21H31NO/c1-19(2,3)15-14-12-10-11-13-22(14)18(23)17(21(7,8)9)16(15)20(4,5)6/h10-13H,1-9H3
InChIKeyDMMXNMFBTYIQMR-UHFFFAOYSA-N
XLogP5.19
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Tert-butylquinolizin-4-one
CID 134908898
1-(2-Cyclohexylidene-1-pyridinyl)-3,3-difluoro-2,2-dimethylbutan-1-one
CID 162571236
6-(3,3-Dimethylbutyl)-1,4-dimethylpyridin-2-one
CID 102487011
1-Butyl-3,4-ditert-butylpyridin-2-one
CID 20871981
3,4-Ditert-butyl-1-propylpyridin-2-one
CID 23552366
1-(3,3-Dimethylbutan-2-yl)-3-(2,2-dimethylpropyl)pyridin-2-one
CID 58513899
6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one
CID 58796852
1,3-Ditert-butylpyridin-2-one
CID 59066292
1,3-Ditert-butyl-4-methylpyridin-2-one
CID 59066304
1,3,4-Tritert-butylpyridin-2-one
CID 59864261
1,3,4,5-Tetrakis(prop-2-enyl)pyridin-2-one
CID 70433438
3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one
CID 70850493

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tritert-butylquinolizin-4-one?
The IUPAC name of 1,2,3-tritert-butylquinolizin-4-one (CID 134237739) is 1,2,3-tritert-butylquinolizin-4-one.
What is the SMILES notation for 1,2,3-tritert-butylquinolizin-4-one?
The canonical SMILES for 1,2,3-tritert-butylquinolizin-4-one is CC(C)(C)c1c(C(C)(C)C)c(=O)n2ccccc2c1C(C)(C)C.
What is the InChIKey of 1,2,3-tritert-butylquinolizin-4-one?
The InChIKey is DMMXNMFBTYIQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-19(2,3)15-14-12-10-11-13-22(14)18(23)17(21(7,8)9)16(15)20(4,5)6/h10-13H,1-9H3.
What are the key properties of 1,2,3-tritert-butylquinolizin-4-one?
1,2,3-tritert-butylquinolizin-4-one has a molecular weight of 313.48 g/mol, XLogP of 5.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tritert-butylquinolizin-4-one is sourced from PubChem (CID 134237739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).