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

C22H26N2O — CID 46965732

IUPACN-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1
InChIInChI=1S/C22H26N2O/c1-21(2,3)20(25)24-22(12-7-4-8-13-22)14-11-18-16-23-15-17-9-5-6-10-19(17)18/h5-6,9-10,15-16H,4,7-8,12-13H2,1-3H3,(H,24,25)
InChIKeySEENILNRXKJXAP-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.45
Rot. Bonds1

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

N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide (PubChem CID 46965732) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide
PubChem CID46965732
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC NameN-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1
InChIInChI=1S/C22H26N2O/c1-21(2,3)20(25)24-22(12-7-4-8-13-22)14-11-18-16-23-15-17-9-5-6-10-19(17)18/h5-6,9-10,15-16H,4,7-8,12-13H2,1-3H3,(H,24,25)
InChIKeySEENILNRXKJXAP-UHFFFAOYSA-N
XLogP4.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide (CID 46965732) is N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1.
What is the InChIKey of N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide?
The InChIKey is SEENILNRXKJXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-21(2,3)20(25)24-22(12-7-4-8-13-22)14-11-18-16-23-15-17-9-5-6-10-19(17)18/h5-6,9-10,15-16H,4,7-8,12-13H2,1-3H3,(H,24,25).
What are the key properties of N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide?
N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide has a molecular weight of 334.46 g/mol, XLogP of 4.45, 1 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 46965732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).