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

C18H24N2O2 — CID 78802179

IUPACN-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H24N2O2/c1-3-5-8-13(4-2)12-19-18(22)16-11-14-9-6-7-10-15(14)17(21)20-16/h6-7,9-11,13H,3-5,8,12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyZBOQJSWWTBNTDF-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.47
Rot. Bonds7

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

N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 78802179) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID78802179
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC NameN-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H24N2O2/c1-3-5-8-13(4-2)12-19-18(22)16-11-14-9-6-7-10-15(14)17(21)20-16/h6-7,9-11,13H,3-5,8,12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyZBOQJSWWTBNTDF-UHFFFAOYSA-N
XLogP3.47
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide
CID 7045420
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
CID 103879566
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-[(2R)-2-ethylhexyl]-2-naphthalen-1-ylacetamide
CID 7314092
N-(2-ethylhexyl)-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 18618961
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480375
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480374
N-(2-ethylhexyl)-4-oxo-1H-quinoline-3-carboxamide
CID 86983437
2-ethoxy-N-[(2R)-2-ethylhexyl]naphthalene-1-carboxamide
CID 9497344
N-(2-ethylhexyl)-2-hydroxybenzamide
CID 66524068

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 78802179) is N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide is CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is ZBOQJSWWTBNTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-5-8-13(4-2)12-19-18(22)16-11-14-9-6-7-10-15(14)17(21)20-16/h6-7,9-11,13H,3-5,8,12H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 300.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 78802179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).