5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

C18H16N6O3 — CID 56714182

IUPAC5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1nc(CNC(=O)c2cc(COc3cccc4cnccc34)on2)n[nH]1
InChIInChI=1S/C18H16N6O3/c1-11-21-17(23-22-11)9-20-18(25)15-7-13(27-24-15)10-26-16-4-2-3-12-8-19-6-5-14(12)16/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyBHRLRQAEEUMCFA-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.16
Rot. Bonds6

About 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 56714182) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID56714182
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Name5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1nc(CNC(=O)c2cc(COc3cccc4cnccc34)on2)n[nH]1
InChIInChI=1S/C18H16N6O3/c1-11-21-17(23-22-11)9-20-18(25)15-7-13(27-24-15)10-26-16-4-2-3-12-8-19-6-5-14(12)16/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyBHRLRQAEEUMCFA-UHFFFAOYSA-N
XLogP2.16
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide (CID 56714182) is 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1nc(CNC(=O)c2cc(COc3cccc4cnccc34)on2)n[nH]1.
What is the InChIKey of 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BHRLRQAEEUMCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c1-11-21-17(23-22-11)9-20-18(25)15-7-13(27-24-15)10-26-16-4-2-3-12-8-19-6-5-14(12)16/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide?
5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 364.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 56714182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).