2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide

C17H24N2O — CID 2850365

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide
SMILESCCCCC(C(N)=O)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C17H24N2O/c1-4-5-9-14(16(18)20)15-13-10-7-6-8-12(13)11-17(2,3)19-15/h6-8,10,14H,4-5,9,11H2,1-3H3,(H2,18,20)
InChIKeyIIRJBJAPFZVAND-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.10
Rot. Bonds5

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide

2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide (PubChem CID 2850365) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide
PubChem CID2850365
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide
SMILESCCCCC(C(N)=O)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C17H24N2O/c1-4-5-9-14(16(18)20)15-13-10-7-6-8-12(13)11-17(2,3)19-15/h6-8,10,14H,4-5,9,11H2,1-3H3,(H2,18,20)
InChIKeyIIRJBJAPFZVAND-UHFFFAOYSA-N
XLogP3.10
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide (CID 2850365) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide is CCCCC(C(N)=O)C1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide?
The InChIKey is IIRJBJAPFZVAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-4-5-9-14(16(18)20)15-13-10-7-6-8-12(13)11-17(2,3)19-15/h6-8,10,14H,4-5,9,11H2,1-3H3,(H2,18,20).
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide has a molecular weight of 272.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)hexanamide is sourced from PubChem (CID 2850365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).