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

C22H26N2O — CID 121153492

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C22H26N2O/c25-22(12-6-9-18-7-2-1-3-8-18)24-16-21(17-24)23-14-13-19-10-4-5-11-20(19)15-23/h1-5,7-8,10-11,21H,6,9,12-17H2
InChIKeyWEFDPPPBUSDDGQ-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.28
Rot. Bonds5

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one (PubChem CID 121153492) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
PubChem CID121153492
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C22H26N2O/c25-22(12-6-9-18-7-2-1-3-8-18)24-16-21(17-24)23-14-13-19-10-4-5-11-20(19)15-23/h1-5,7-8,10-11,21H,6,9,12-17H2
InChIKeyWEFDPPPBUSDDGQ-UHFFFAOYSA-N
XLogP3.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.28
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]-5-phenylpentan-1-one
CID 121153497
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
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]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 121153426
benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
CID 121153569
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 100722205
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-phenylpropyl)acetamide
CID 113122234
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121153344
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 121153421

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one (CID 121153492) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is WEFDPPPBUSDDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c25-22(12-6-9-18-7-2-1-3-8-18)24-16-21(17-24)23-14-13-19-10-4-5-11-20(19)15-23/h1-5,7-8,10-11,21H,6,9,12-17H2.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.28, 5 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]-4-phenylbutan-1-one is sourced from PubChem (CID 121153492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).