2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one

C16H23NO — CID 114210266

IUPAC2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)CCCN1CCc2ccccc2C1=O
InChIInChI=1S/C16H23NO/c1-16(2,3)10-6-11-17-12-9-13-7-4-5-8-14(13)15(17)18/h4-5,7-8H,6,9-12H2,1-3H3
InChIKeyHGLHYKNDNRSNES-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.51
Rot. Bonds3

About 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one

2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 114210266) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
PubChem CID114210266
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)CCCN1CCc2ccccc2C1=O
InChIInChI=1S/C16H23NO/c1-16(2,3)10-6-11-17-12-9-13-7-4-5-8-14(13)15(17)18/h4-5,7-8H,6,9-12H2,1-3H3
InChIKeyHGLHYKNDNRSNES-UHFFFAOYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 54578263
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525195
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one (CID 114210266) is 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one is CC(C)(C)CCCN1CCc2ccccc2C1=O.
What is the InChIKey of 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is HGLHYKNDNRSNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-16(2,3)10-6-11-17-12-9-13-7-4-5-8-14(13)15(17)18/h4-5,7-8H,6,9-12H2,1-3H3.
What are the key properties of 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one?
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 114210266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).