4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one

C18H24N6O2 — CID 72896910

IUPAC4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCc2ccccc2C1)N1CC(O)C1
InChIInChI=1S/C18H24N6O2/c25-16-11-23(12-16)18(26)6-3-8-24-17(19-20-21-24)13-22-9-7-14-4-1-2-5-15(14)10-22/h1-2,4-5,16,25H,3,6-13H2
InChIKeyHLBBHKFLHYOQEF-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.21
Rot. Bonds6

About 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one

4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one (PubChem CID 72896910) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
PubChem CID72896910
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCc2ccccc2C1)N1CC(O)C1
InChIInChI=1S/C18H24N6O2/c25-16-11-23(12-16)18(26)6-3-8-24-17(19-20-21-24)13-22-9-7-14-4-1-2-5-15(14)10-22/h1-2,4-5,16,25H,3,6-13H2
InChIKeyHLBBHKFLHYOQEF-UHFFFAOYSA-N
XLogP0.21
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
CID 29103258
1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
CID 75100860
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide
CID 72846065
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]acetamide
CID 25380891
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
CID 97278232
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 72873378
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-methylacetamide
CID 29087580
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 72868747
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 26398739
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 45199802

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The IUPAC name of 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one (CID 72896910) is 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one.
What is the SMILES notation for 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The canonical SMILES for 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one is O=C(CCCn1nnnc1CN1CCc2ccccc2C1)N1CC(O)C1.
What is the InChIKey of 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The InChIKey is HLBBHKFLHYOQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-16-11-23(12-16)18(26)6-3-8-24-17(19-20-21-24)13-22-9-7-14-4-1-2-5-15(14)10-22/h1-2,4-5,16,25H,3,6-13H2.
What are the key properties of 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one?
4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one has a molecular weight of 356.43 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one is sourced from PubChem (CID 72896910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).