5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C18H17N3O2 — CID 4054775

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C18H17N3O2/c1-22-16-8-6-14(7-9-16)17-19-18(23-20-17)21-11-10-13-4-2-3-5-15(13)12-21/h2-9H,10-12H2,1H3
InChIKeyPYSATMIXVVXSCN-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.31
Rot. Bonds3

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 4054775) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID4054775
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C18H17N3O2/c1-22-16-8-6-14(7-9-16)17-19-18(23-20-17)21-11-10-13-4-2-3-5-15(13)12-21/h2-9H,10-12H2,1H3
InChIKeyPYSATMIXVVXSCN-UHFFFAOYSA-N
XLogP3.31
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1,2,4-oxadiazole
CID 167823383
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 46275103
5-(1-cyclobutyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 167869734
8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 20881449
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1283419
5-(2,3-dihydroindol-1-yl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 20912208
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851572
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 20881463
N-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 22519629
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851570
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 112808529
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110555945

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 4054775) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(N3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is PYSATMIXVVXSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-22-16-8-6-14(7-9-16)17-19-18(23-20-17)21-11-10-13-4-2-3-5-15(13)12-21/h2-9H,10-12H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 307.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4054775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).