1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride

C16H23ClN2O — CID 121017114

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
SMILESCCCC(=O)N1CC(N2CCc3ccccc3C2)C1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-2-5-16(19)18-11-15(12-18)17-9-8-13-6-3-4-7-14(13)10-17;/h3-4,6-7,15H,2,5,8-12H2,1H3;1H
InChIKeyPQITVPUGILXISG-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.48
Rot. Bonds3

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride (PubChem CID 121017114) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
PubChem CID121017114
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
SMILESCCCC(=O)N1CC(N2CCc3ccccc3C2)C1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-2-5-16(19)18-11-15(12-18)17-9-8-13-6-3-4-7-14(13)10-17;/h3-4,6-7,15H,2,5,8-12H2,1H3;1H
InChIKeyPQITVPUGILXISG-UHFFFAOYSA-N
XLogP2.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
CID 121153492
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
CID 121153497
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one
CID 121153383
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121153344
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]pentan-1-one;hydrochloride
CID 119099941
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
CID 121153626
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 121153421
benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
CID 121153569
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 121153426

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride (CID 121017114) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride is CCCC(=O)N1CC(N2CCc3ccccc3C2)C1.Cl.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is PQITVPUGILXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.ClH/c1-2-5-16(19)18-11-15(12-18)17-9-8-13-6-3-4-7-14(13)10-17;/h3-4,6-7,15H,2,5,8-12H2,1H3;1H.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 294.83 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 121017114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).