2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole

C21H23N3O3 — CID 126787316

IUPAC2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccccc1OCCN1Cc2ccccc2CC1c1nnc(C)o1
InChIInChI=1S/C21H23N3O3/c1-15-22-23-21(27-15)18-13-16-7-3-4-8-17(16)14-24(18)11-12-26-20-10-6-5-9-19(20)25-2/h3-10,18H,11-14H2,1-2H3
InChIKeyJLYXQOCTAWVRGD-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.57
Rot. Bonds6

About 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole

2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 126787316) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID126787316
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccccc1OCCN1Cc2ccccc2CC1c1nnc(C)o1
InChIInChI=1S/C21H23N3O3/c1-15-22-23-21(27-15)18-13-16-7-3-4-8-17(16)14-24(18)11-12-26-20-10-6-5-9-19(20)25-2/h3-10,18H,11-14H2,1-2H3
InChIKeyJLYXQOCTAWVRGD-UHFFFAOYSA-N
XLogP3.57
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (CID 126787316) is 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is COc1ccccc1OCCN1Cc2ccccc2CC1c1nnc(C)o1.
What is the InChIKey of 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is JLYXQOCTAWVRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15-22-23-21(27-15)18-13-16-7-3-4-8-17(16)14-24(18)11-12-26-20-10-6-5-9-19(20)25-2/h3-10,18H,11-14H2,1-2H3.
What are the key properties of 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 365.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 126787316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).