2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide

C17H15N3O3 — CID 42288089

IUPAC2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide
SMILESC=CCNC(=O)c1coc(COc2cccc3cnccc23)n1
InChIInChI=1S/C17H15N3O3/c1-2-7-19-17(21)14-10-23-16(20-14)11-22-15-5-3-4-12-9-18-8-6-13(12)15/h2-6,8-10H,1,7,11H2,(H,19,21)
InChIKeyXJTYMSOQXQDTOW-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.72
Rot. Bonds6

About 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide

2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide (PubChem CID 42288089) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide
PubChem CID42288089
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide
SMILESC=CCNC(=O)c1coc(COc2cccc3cnccc23)n1
InChIInChI=1S/C17H15N3O3/c1-2-7-19-17(21)14-10-23-16(20-14)11-22-15-5-3-4-12-9-18-8-6-13(12)15/h2-6,8-10H,1,7,11H2,(H,19,21)
InChIKeyXJTYMSOQXQDTOW-UHFFFAOYSA-N
XLogP2.72
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-3-hydroxybutyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 95189225
N-[(2S)-butan-2-yl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 26405987
2-(isoquinolin-5-yloxymethyl)-N-[2-(3-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide
CID 42198455
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 95388525
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 56723626
N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 56705364
N-benzyl-2-(isoquinolin-5-yloxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
CID 25482555
N-cyclohexyl-2-(isoquinolin-5-yloxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
CID 26391353
N-prop-2-enyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42245332
2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 95205769
N-(pyridin-3-ylmethyl)-2-(quinolin-8-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 42516268
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 56709517

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide (CID 42288089) is 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide is C=CCNC(=O)c1coc(COc2cccc3cnccc23)n1.
What is the InChIKey of 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The InChIKey is XJTYMSOQXQDTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-7-19-17(21)14-10-23-16(20-14)11-22-15-5-3-4-12-9-18-8-6-13(12)15/h2-6,8-10H,1,7,11H2,(H,19,21).
What are the key properties of 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42288089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).