1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C16H22N2O — CID 138530494

IUPAC1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCc1ccc2c(c1)CCN(CC(=O)N1CCC1)C2
InChIInChI=1S/C16H22N2O/c1-2-13-4-5-15-11-17(9-6-14(15)10-13)12-16(19)18-7-3-8-18/h4-5,10H,2-3,6-9,11-12H2,1H3
InChIKeyZBJSLEYSCSYZHO-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.84
Rot. Bonds3

About 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 138530494) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID138530494
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCc1ccc2c(c1)CCN(CC(=O)N1CCC1)C2
InChIInChI=1S/C16H22N2O/c1-2-13-4-5-15-11-17(9-6-14(15)10-13)12-16(19)18-7-3-8-18/h4-5,10H,2-3,6-9,11-12H2,1H3
InChIKeyZBJSLEYSCSYZHO-UHFFFAOYSA-N
XLogP1.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57420923
2-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456802
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline
CID 15519082
3-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-2-amine
CID 176702451
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone
CID 69094911
2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline;ethane
CID 145118805
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57420915
2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid
CID 84786847
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 138530494) is 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCc1ccc2c(c1)CCN(CC(=O)N1CCC1)C2.
What is the InChIKey of 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ZBJSLEYSCSYZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-13-4-5-15-11-17(9-6-14(15)10-13)12-16(19)18-7-3-8-18/h4-5,10H,2-3,6-9,11-12H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 258.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 138530494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).