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

C21H23N3O2 — CID 52538083

IUPAC2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(OCCN2Cc3ccccc3C[C@H]2c2nnc(C)o2)cc1
InChIInChI=1S/C21H23N3O2/c1-15-7-9-19(10-8-15)25-12-11-24-14-18-6-4-3-5-17(18)13-20(24)21-23-22-16(2)26-21/h3-10,20H,11-14H2,1-2H3/t20-/m0/s1
InChIKeySYMWCBYKPQCVBK-FQEVSTJZSA-N
MW349.43 g/mol
LogP3.86
Rot. Bonds5

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

2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole (PubChem CID 52538083) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
PubChem CID52538083
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(OCCN2Cc3ccccc3C[C@H]2c2nnc(C)o2)cc1
InChIInChI=1S/C21H23N3O2/c1-15-7-9-19(10-8-15)25-12-11-24-14-18-6-4-3-5-17(18)13-20(24)21-23-22-16(2)26-21/h3-10,20H,11-14H2,1-2H3/t20-/m0/s1
InChIKeySYMWCBYKPQCVBK-FQEVSTJZSA-N
XLogP3.86
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole (CID 52538083) is 2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole is Cc1ccc(OCCN2Cc3ccccc3C[C@H]2c2nnc(C)o2)cc1.
What is the InChIKey of 2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole?
The InChIKey is SYMWCBYKPQCVBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-7-9-19(10-8-15)25-12-11-24-14-18-6-4-3-5-17(18)13-20(24)21-23-22-16(2)26-21/h3-10,20H,11-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole?
2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole has a molecular weight of 349.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 52538083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).