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

C16H20N2O2 — CID 115612850

IUPACN-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCCC(CC)CNC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H20N2O2/c1-3-11(4-2)10-17-16(20)14-9-12-7-5-6-8-13(12)15(19)18-14/h5-9,11H,3-4,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyJBIGEXPAHCRKTF-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.69
Rot. Bonds5

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

N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 115612850) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID115612850
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCCC(CC)CNC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H20N2O2/c1-3-11(4-2)10-17-16(20)14-9-12-7-5-6-8-13(12)15(19)18-14/h5-9,11H,3-4,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyJBIGEXPAHCRKTF-UHFFFAOYSA-N
XLogP2.69
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802179
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
CID 103879566
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
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-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
N-(4-methyl-2-morpholin-4-ylpentyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 134027137
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 114751441

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 115612850) is N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide is CCC(CC)CNC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is JBIGEXPAHCRKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-11(4-2)10-17-16(20)14-9-12-7-5-6-8-13(12)15(19)18-14/h5-9,11H,3-4,10H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 115612850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).