N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide

C21H24N2O — CID 110245384

IUPACN-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1
InChIInChI=1S/C21H24N2O/c1-16(2)20(24)23-21(11-6-3-7-12-21)13-10-18-15-22-14-17-8-4-5-9-19(17)18/h4-5,8-9,14-16H,3,6-7,11-12H2,1-2H3,(H,23,24)
InChIKeyJMLGQEYDSADENX-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.06
Rot. Bonds2

About N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide

N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide (PubChem CID 110245384) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide
PubChem CID110245384
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC NameN-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1
InChIInChI=1S/C21H24N2O/c1-16(2)20(24)23-21(11-6-3-7-12-21)13-10-18-15-22-14-17-8-4-5-9-19(17)18/h4-5,8-9,14-16H,3,6-7,11-12H2,1-2H3,(H,23,24)
InChIKeyJMLGQEYDSADENX-UHFFFAOYSA-N
XLogP4.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide
CID 46965732
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
1-[3-(2-isoquinolin-4-ylethynyl)phenyl]ethanone
CID 20597192
4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline
CID 113420196
4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 134277119
2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 15171846
1-isoquinolin-4-yl-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103823588
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid
CID 104504257
1-isoquinolin-4-ylcycloheptan-1-amine
CID 63940154
1-isoquinolin-4-ylhex-1-yn-3-amine
CID 106225772
1-[(isoquinolin-5-ylmethylamino)methyl]cycloheptan-1-ol
CID 65123185

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide?
The IUPAC name of N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide (CID 110245384) is N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide.
What is the SMILES notation for N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide?
The canonical SMILES for N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide is CC(C)C(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1.
What is the InChIKey of N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide?
The InChIKey is JMLGQEYDSADENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-16(2)20(24)23-21(11-6-3-7-12-21)13-10-18-15-22-14-17-8-4-5-9-19(17)18/h4-5,8-9,14-16H,3,6-7,11-12H2,1-2H3,(H,23,24).
What are the key properties of N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide?
N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide has a molecular weight of 320.44 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2-methylpropanamide is sourced from PubChem (CID 110245384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).