1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone

C16H21N5O3 — CID 56818213

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone
SMILESCCc1nnnn1CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C16H21N5O3/c1-4-15-17-18-19-21(15)10-16(22)20-6-5-11-7-13(23-2)14(24-3)8-12(11)9-20/h7-8H,4-6,9-10H2,1-3H3
InChIKeyOSXGNUMZQTYIOR-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.84
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone (PubChem CID 56818213) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone
PubChem CID56818213
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone
SMILESCCc1nnnn1CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C16H21N5O3/c1-4-15-17-18-19-21(15)10-16(22)20-6-5-11-7-13(23-2)14(24-3)8-12(11)9-20/h7-8H,4-6,9-10H2,1-3H3
InChIKeyOSXGNUMZQTYIOR-UHFFFAOYSA-N
XLogP0.84
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
6-cyclopropyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one
CID 122278526
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111109687
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 110686739
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51226432

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone (CID 56818213) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone is CCc1nnnn1CC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone?
The InChIKey is OSXGNUMZQTYIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-4-15-17-18-19-21(15)10-16(22)20-6-5-11-7-13(23-2)14(24-3)8-12(11)9-20/h7-8H,4-6,9-10H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone has a molecular weight of 331.38 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone is sourced from PubChem (CID 56818213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).