5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile

C21H19N3O3 — CID 2024413

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1OC
InChIInChI=1S/C21H19N3O3/c1-25-18-8-7-15(11-19(18)26-2)20-23-17(12-22)21(27-20)24-10-9-14-5-3-4-6-16(14)13-24/h3-8,11H,9-10,13H2,1-2H3
InChIKeyWLZFOHOTRBTTSJ-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.79
Rot. Bonds4

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 2024413) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID2024413
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1OC
InChIInChI=1S/C21H19N3O3/c1-25-18-8-7-15(11-19(18)26-2)20-23-17(12-22)21(27-20)24-10-9-14-5-3-4-6-16(14)13-24/h3-8,11H,9-10,13H2,1-2H3
InChIKeyWLZFOHOTRBTTSJ-UHFFFAOYSA-N
XLogP3.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 2024413) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1OC.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is WLZFOHOTRBTTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-25-18-8-7-15(11-19(18)26-2)20-23-17(12-22)21(27-20)24-10-9-14-5-3-4-6-16(14)13-24/h3-8,11H,9-10,13H2,1-2H3.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 361.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 2024413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).