methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate

C15H17N5O3 — CID 51103418

IUPACmethyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate
SMILESCOC(=O)Cc1nnn(CC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C15H17N5O3/c1-23-15(22)8-13-16-18-20(17-13)10-14(21)19-7-6-11-4-2-3-5-12(11)9-19/h2-5H,6-10H2,1H3
InChIKeyJVRIKQLTXXZTJN-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.03
Rot. Bonds4

About methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate

methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate (PubChem CID 51103418) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate
PubChem CID51103418
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate
SMILESCOC(=O)Cc1nnn(CC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C15H17N5O3/c1-23-15(22)8-13-16-18-20(17-13)10-14(21)19-7-6-11-4-2-3-5-12(11)9-19/h2-5H,6-10H2,1H3
InChIKeyJVRIKQLTXXZTJN-UHFFFAOYSA-N
XLogP-0.03
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate with MolForge

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Related Compounds

2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 7490439
methyl 2-[2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]tetrazol-5-yl]acetate
CID 51103399
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7419858
N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
CID 1440082
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]-1-piperidin-1-ylethanone
CID 146129081
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
ethyl 2-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]acetate
CID 575165

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate (CID 51103418) is methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate is COC(=O)Cc1nnn(CC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate?
The InChIKey is JVRIKQLTXXZTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-23-15(22)8-13-16-18-20(17-13)10-14(21)19-7-6-11-4-2-3-5-12(11)9-19/h2-5H,6-10H2,1H3.
What are the key properties of methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate?
methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate has a molecular weight of 315.33 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate is sourced from PubChem (CID 51103418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).