N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide

C14H16N2O3 — CID 115409869

IUPACN-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(C)CONC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H16N2O3/c1-9(2)8-19-16-14(18)12-7-10-5-3-4-6-11(10)13(17)15-12/h3-7,9H,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyGOSXYQJGHVPOTA-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.85
Rot. Bonds4

About N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide

N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 115409869) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID115409869
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(C)CONC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H16N2O3/c1-9(2)8-19-16-14(18)12-7-10-5-3-4-6-11(10)13(17)15-12/h3-7,9H,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyGOSXYQJGHVPOTA-UHFFFAOYSA-N
XLogP1.85
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide (CID 115409869) is N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide is CC(C)CONC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is GOSXYQJGHVPOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(2)8-19-16-14(18)12-7-10-5-3-4-6-11(10)13(17)15-12/h3-7,9H,8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 260.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 115409869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).