2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one

C14H19NO2 — CID 90292174

IUPAC2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1)CCN(C(C)(C)C)C2=O
InChIInChI=1S/C14H19NO2/c1-14(2,3)15-8-7-10-9-11(17-4)5-6-12(10)13(15)16/h5-6,9H,7-8H2,1-4H3
InChIKeyYSUAMZHDQAEPPV-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.49
Rot. Bonds1

About 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one

2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90292174) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one
PubChem CID90292174
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1)CCN(C(C)(C)C)C2=O
InChIInChI=1S/C14H19NO2/c1-14(2,3)15-8-7-10-9-11(17-4)5-6-12(10)13(15)16/h5-6,9H,7-8H2,1-4H3
InChIKeyYSUAMZHDQAEPPV-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 118184867
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
(E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal
CID 118564183
2-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 10869393
(E)-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enal
CID 118557992
6-methoxy-2-(4-methylthiophen-3-yl)-3,4-dihydroisoquinolin-1-one
CID 118184817
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
6-methoxy-1'-methylspiro[3,4-dihydronaphthalene-2,2'-piperidine]-1-one
CID 143943923
5-methoxy-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 22594208
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
2-(2-fluoro-4-propan-2-yloxyphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 118184870

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one (CID 90292174) is 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one is COc1ccc2c(c1)CCN(C(C)(C)C)C2=O.
What is the InChIKey of 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is YSUAMZHDQAEPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)15-8-7-10-9-11(17-4)5-6-12(10)13(15)16/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one?
2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90292174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).