3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile

C21H20N4O2 — CID 52537876

IUPAC3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile
SMILESCc1nnc([C@H]2Cc3ccccc3CN2CCOc2cccc(C#N)c2)o1
InChIInChI=1S/C21H20N4O2/c1-15-23-24-21(27-15)20-12-17-6-2-3-7-18(17)14-25(20)9-10-26-19-8-4-5-16(11-19)13-22/h2-8,11,20H,9-10,12,14H2,1H3/t20-/m1/s1
InChIKeyFIOWYIPVLPGVKT-HXUWFJFHSA-N
MW360.42 g/mol
LogP3.43
Rot. Bonds5

About 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile

3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile (PubChem CID 52537876) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile
PubChem CID52537876
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile
SMILESCc1nnc([C@H]2Cc3ccccc3CN2CCOc2cccc(C#N)c2)o1
InChIInChI=1S/C21H20N4O2/c1-15-23-24-21(27-15)20-12-17-6-2-3-7-18(17)14-25(20)9-10-26-19-8-4-5-16(11-19)13-22/h2-8,11,20H,9-10,12,14H2,1H3/t20-/m1/s1
InChIKeyFIOWYIPVLPGVKT-HXUWFJFHSA-N
XLogP3.43
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile (CID 52537876) is 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile is Cc1nnc([C@H]2Cc3ccccc3CN2CCOc2cccc(C#N)c2)o1.
What is the InChIKey of 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile?
The InChIKey is FIOWYIPVLPGVKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-15-23-24-21(27-15)20-12-17-6-2-3-7-18(17)14-25(20)9-10-26-19-8-4-5-16(11-19)13-22/h2-8,11,20H,9-10,12,14H2,1H3/t20-/m1/s1.
What are the key properties of 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile?
3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile has a molecular weight of 360.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile is sourced from PubChem (CID 52537876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).