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

C14H16ClN3O3 — CID 106959078

IUPAC2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN(c1nnc(CCl)o1)CC2
InChIInChI=1S/C14H16ClN3O3/c1-19-11-5-9-3-4-18(8-10(9)6-12(11)20-2)14-17-16-13(7-15)21-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyNGKMEPLBYVEFDB-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.39
Rot. Bonds4

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

2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole (PubChem CID 106959078) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
PubChem CID106959078
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN(c1nnc(CCl)o1)CC2
InChIInChI=1S/C14H16ClN3O3/c1-19-11-5-9-3-4-18(8-10(9)6-12(11)20-2)14-17-16-13(7-15)21-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyNGKMEPLBYVEFDB-UHFFFAOYSA-N
XLogP2.39
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazol-2-amine
CID 103436503
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
2-(3,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 165412726
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylphthalazine
CID 6407605
6,7-dimethoxy-2-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-3,4-dihydro-1H-isoquinoline
CID 155823248
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrazin-2-amine
CID 80651956
2-(chloromethylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 55246587
6,7-dimethoxy-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112884051
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole
CID 52906595
4-bromo-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
CID 79399735
6,7-dimethoxy-2-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 99709158

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole (CID 106959078) is 2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole is COc1cc2c(cc1OC)CN(c1nnc(CCl)o1)CC2.
What is the InChIKey of 2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
The InChIKey is NGKMEPLBYVEFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-19-11-5-9-3-4-18(8-10(9)6-12(11)20-2)14-17-16-13(7-15)21-14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole has a molecular weight of 309.75 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106959078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).