1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C17H21NO — CID 91422686

IUPAC1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)C2CCC2)=N1
InChIInChI=1S/C17H21NO/c1-17(2)11-13-6-3-4-9-14(13)15(18-17)10-16(19)12-7-5-8-12/h3-4,6,9,12H,5,7-8,10-11H2,1-2H3
InChIKeyAJBOGPLDGHOIGH-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.57
Rot. Bonds3

About 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 91422686) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID91422686
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)C2CCC2)=N1
InChIInChI=1S/C17H21NO/c1-17(2)11-13-6-3-4-9-14(13)15(18-17)10-16(19)12-7-5-8-12/h3-4,6,9,12H,5,7-8,10-11H2,1-2H3
InChIKeyAJBOGPLDGHOIGH-UHFFFAOYSA-N
XLogP3.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
CID 90817463
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone
CID 90913884
2-(6-chloro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-cycloheptylethanone
CID 91128294
1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
CID 91314046
6-chloro-1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbaldehyde
CID 91383291
2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
CID 90715050
2-(7-amino-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
CID 91529608
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 6937620
1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid
CID 91499407
N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine
CID 1238937
1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-4H-isoquinolin-1-yl]ethanone
CID 91304403
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91607505

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 91422686) is 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is CC1(C)Cc2ccccc2C(CC(=O)C2CCC2)=N1.
What is the InChIKey of 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is AJBOGPLDGHOIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-17(2)11-13-6-3-4-9-14(13)15(18-17)10-16(19)12-7-5-8-12/h3-4,6,9,12H,5,7-8,10-11H2,1-2H3.
What are the key properties of 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 255.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 91422686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).