2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole

C22H25N3O2 — CID 129403045

IUPAC2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2Cc3ccccc3CN2CCOc2c(C)cccc2C)o1
InChIInChI=1S/C22H25N3O2/c1-15-7-6-8-16(2)21(15)26-12-11-25-14-19-10-5-4-9-18(19)13-20(25)22-24-23-17(3)27-22/h4-10,20H,11-14H2,1-3H3/t20-/m0/s1
InChIKeyLILFRCPLNWIOBT-FQEVSTJZSA-N
MW363.46 g/mol
LogP4.17
Rot. Bonds5

About 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole

2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 129403045) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID129403045
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2Cc3ccccc3CN2CCOc2c(C)cccc2C)o1
InChIInChI=1S/C22H25N3O2/c1-15-7-6-8-16(2)21(15)26-12-11-25-14-19-10-5-4-9-18(19)13-20(25)22-24-23-17(3)27-22/h4-10,20H,11-14H2,1-3H3/t20-/m0/s1
InChIKeyLILFRCPLNWIOBT-FQEVSTJZSA-N
XLogP4.17
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (CID 129403045) is 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is Cc1nnc([C@@H]2Cc3ccccc3CN2CCOc2c(C)cccc2C)o1.
What is the InChIKey of 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is LILFRCPLNWIOBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-7-6-8-16(2)21(15)26-12-11-25-14-19-10-5-4-9-18(19)13-20(25)22-24-23-17(3)27-22/h4-10,20H,11-14H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 363.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 129403045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).