3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole

C15H19N3O2 — CID 104895641

IUPAC3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
SMILESCOCCCc1noc([C@@H]2Cc3ccccc3CN2)n1
InChIInChI=1S/C15H19N3O2/c1-19-8-4-7-14-17-15(20-18-14)13-9-11-5-2-3-6-12(11)10-16-13/h2-3,5-6,13,16H,4,7-10H2,1H3/t13-/m0/s1
InChIKeyJIKVSOJRUKNYLS-ZDUSSCGKSA-N
MW273.34 g/mol
LogP2.04
Rot. Bonds5

About 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole

3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole (PubChem CID 104895641) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
PubChem CID104895641
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
SMILESCOCCCc1noc([C@@H]2Cc3ccccc3CN2)n1
InChIInChI=1S/C15H19N3O2/c1-19-8-4-7-14-17-15(20-18-14)13-9-11-5-2-3-6-12(11)10-16-13/h2-3,5-6,13,16H,4,7-10H2,1H3/t13-/m0/s1
InChIKeyJIKVSOJRUKNYLS-ZDUSSCGKSA-N
XLogP2.04
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 79404336
3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895631
3-(3-methoxypropyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole
CID 65262857
3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895668
N,N-diethyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazol-3-amine
CID 116806191
5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436079
5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole-3-carboxamide
CID 102790405
N-cyclopropyl-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole-3-carboxamide
CID 102790954
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2S)-2,3-dihydro-1H-indol-2-yl]-1,2,4-oxadiazole
CID 103146206
5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 28539833
3-(1-methylpyrazol-4-yl)-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 65196042
5-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436810

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole (CID 104895641) is 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole is COCCCc1noc([C@@H]2Cc3ccccc3CN2)n1.
What is the InChIKey of 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The InChIKey is JIKVSOJRUKNYLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-19-8-4-7-14-17-15(20-18-14)13-9-11-5-2-3-6-12(11)10-16-13/h2-3,5-6,13,16H,4,7-10H2,1H3/t13-/m0/s1.
What are the key properties of 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole has a molecular weight of 273.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104895641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).