N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide

C15H18N2O3 — CID 43985442

IUPACN-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide
SMILESCC(C)(C)NC(=O)COc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C15H18N2O3/c1-15(2,3)17-13(18)9-20-12-6-4-5-11-10(12)7-8-16-14(11)19/h4-8H,9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyIBRABLZQCWZVEW-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.82
Rot. Bonds3

About N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide

N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide (PubChem CID 43985442) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide
PubChem CID43985442
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide
SMILESCC(C)(C)NC(=O)COc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C15H18N2O3/c1-15(2,3)17-13(18)9-20-12-6-4-5-11-10(12)7-8-16-14(11)19/h4-8H,9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyIBRABLZQCWZVEW-UHFFFAOYSA-N
XLogP1.82
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide?
The IUPAC name of N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide (CID 43985442) is N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide is CC(C)(C)NC(=O)COc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide?
The InChIKey is IBRABLZQCWZVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,3)17-13(18)9-20-12-6-4-5-11-10(12)7-8-16-14(11)19/h4-8H,9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide?
N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide has a molecular weight of 274.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetamide is sourced from PubChem (CID 43985442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).