2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone

C17H22N2O — CID 121153583

IUPAC2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
SMILESO=C(CC1CC1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H22N2O/c20-17(9-13-5-6-13)19-11-16(12-19)18-8-7-14-3-1-2-4-15(14)10-18/h1-4,13,16H,5-12H2
InChIKeyXJBFBJJTDVLHHN-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.06
Rot. Bonds3

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

2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone (PubChem CID 121153583) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
PubChem CID121153583
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
SMILESO=C(CC1CC1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H22N2O/c20-17(9-13-5-6-13)19-11-16(12-19)18-8-7-14-3-1-2-4-15(14)10-18/h1-4,13,16H,5-12H2
InChIKeyXJBFBJJTDVLHHN-UHFFFAOYSA-N
XLogP2.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.06
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]butan-1-one;hydrochloride
CID 121017114
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
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]-2-(2-methylphenoxy)ethanone
CID 121153344
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
CID 121153569
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-quinolin-2-ylmethanone
CID 119099914
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone (CID 121153583) is 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone is O=C(CC1CC1)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone?
The InChIKey is XJBFBJJTDVLHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c20-17(9-13-5-6-13)19-11-16(12-19)18-8-7-14-3-1-2-4-15(14)10-18/h1-4,13,16H,5-12H2.
What are the key properties of 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone?
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone has a molecular weight of 270.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 121153583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).