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

C22H21N5O3 — CID 87011107

IUPAC2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CN2Cc3ccccc3CC2c2nnc(C)o2)n1
InChIInChI=1S/C22H21N5O3/c1-14-24-25-22(29-14)18-11-15-7-3-4-8-16(15)12-27(18)13-20-23-21(26-30-20)17-9-5-6-10-19(17)28-2/h3-10,18H,11-13H2,1-2H3
InChIKeyPIJYFYOHZBCAQH-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.74
Rot. Bonds5

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

2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 87011107) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID87011107
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CN2Cc3ccccc3CC2c2nnc(C)o2)n1
InChIInChI=1S/C22H21N5O3/c1-14-24-25-22(29-14)18-11-15-7-3-4-8-16(15)12-27(18)13-20-23-21(26-30-20)17-9-5-6-10-19(17)28-2/h3-10,18H,11-13H2,1-2H3
InChIKeyPIJYFYOHZBCAQH-UHFFFAOYSA-N
XLogP3.74
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

3-(2-methoxyphenyl)-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]methyl]-1,2,4-oxadiazole
CID 25355481
5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 86952151
2-[[(3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidin-4-amine
CID 124575977
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 41037512
3-[2-(difluoromethoxy)phenyl]-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 78815482
3-(2-methoxyphenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728604
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846588
5-(indazol-1-ylmethyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 29153480
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 51129189
(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040166
3-(2-methoxyphenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 55829170
4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 43018907

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (CID 87011107) is 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is COc1ccccc1-c1noc(CN2Cc3ccccc3CC2c2nnc(C)o2)n1.
What is the InChIKey of 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is PIJYFYOHZBCAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-24-25-22(29-14)18-11-15-7-3-4-8-16(15)12-27(18)13-20-23-21(26-30-20)17-9-5-6-10-19(17)28-2/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 403.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 87011107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).