3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one

C16H23NO — CID 116573420

IUPAC3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
SMILESCCC(CC)CC(=O)C1CNCc2ccccc21
InChIInChI=1S/C16H23NO/c1-3-12(4-2)9-16(18)15-11-17-10-13-7-5-6-8-14(13)15/h5-8,12,15,17H,3-4,9-11H2,1-2H3
InChIKeyUWFCCYZPTFLFGS-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.27
Rot. Bonds5

About 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one

3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one (PubChem CID 116573420) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
PubChem CID116573420
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
SMILESCCC(CC)CC(=O)C1CNCc2ccccc21
InChIInChI=1S/C16H23NO/c1-3-12(4-2)9-16(18)15-11-17-10-13-7-5-6-8-14(13)15/h5-8,12,15,17H,3-4,9-11H2,1-2H3
InChIKeyUWFCCYZPTFLFGS-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573323
N-butan-2-yl-N-ethyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260889
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one
CID 116573282
2-cyclobutyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573329
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one
CID 64986591
2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 114935408
N-methyl-N-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260840
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one
CID 116573369
2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573424
2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573359
N-(1-methoxypropan-2-yl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262336
N-(4-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65261033

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one?
The IUPAC name of 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one (CID 116573420) is 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one.
What is the SMILES notation for 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one?
The canonical SMILES for 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one is CCC(CC)CC(=O)C1CNCc2ccccc21.
What is the InChIKey of 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one?
The InChIKey is UWFCCYZPTFLFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-12(4-2)9-16(18)15-11-17-10-13-7-5-6-8-14(13)15/h5-8,12,15,17H,3-4,9-11H2,1-2H3.
What are the key properties of 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one?
3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one is sourced from PubChem (CID 116573420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).