3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one

C15H21NO2 — CID 20608553

IUPAC3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc2c(c1)CC(CC(C)(C)C)NC2=O
InChIInChI=1S/C15H21NO2/c1-15(2,3)9-11-7-10-8-12(18-4)5-6-13(10)14(17)16-11/h5-6,8,11H,7,9H2,1-4H3,(H,16,17)
InChIKeyITDFKACSFJJQLQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.79
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one

3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 20608553) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID20608553
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc2c(c1)CC(CC(C)(C)C)NC2=O
InChIInChI=1S/C15H21NO2/c1-15(2,3)9-11-7-10-8-12(18-4)5-6-13(10)14(17)16-11/h5-6,8,11H,7,9H2,1-4H3,(H,16,17)
InChIKeyITDFKACSFJJQLQ-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-dimethylpropyl)-5-methoxy-2,3-dihydro-1H-indene
CID 134338473
2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 45120123
(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
2-(5-methoxy-2,3-dihydro-1H-indol-2-yl)acetaldehyde
CID 112710978
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
(5S,11S)-2,8-dimethoxy-5,11-dimethyl-5,6,11,12-tetrahydrochrysene
CID 10543706
2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
2-methoxy-7-[2-(4-methoxyphenyl)ethyl]-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 167438637
diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
CID 86332149
8-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218286
1-(5-methoxy-2,3-dihydro-1H-indol-2-yl)-N,N-dimethylmethanamine
CID 84739877

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one (CID 20608553) is 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one is COc1ccc2c(c1)CC(CC(C)(C)C)NC2=O.
What is the InChIKey of 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ITDFKACSFJJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2,3)9-11-7-10-8-12(18-4)5-6-13(10)14(17)16-11/h5-6,8,11H,7,9H2,1-4H3,(H,16,17).
What are the key properties of 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one?
3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 20608553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).