6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one

C17H22N2O2 — CID 59226020

IUPAC6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one
SMILESCc1cc2c(=O)[nH]ccc2cc1OC1CCC(C)(N)CC1
InChIInChI=1S/C17H22N2O2/c1-11-9-14-12(5-8-19-16(14)20)10-15(11)21-13-3-6-17(2,18)7-4-13/h5,8-10,13H,3-4,6-7,18H2,1-2H3,(H,19,20)
InChIKeyYYXUVZIURJMZLS-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.88
Rot. Bonds2

About 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one

6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one (PubChem CID 59226020) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one
PubChem CID59226020
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one
SMILESCc1cc2c(=O)[nH]ccc2cc1OC1CCC(C)(N)CC1
InChIInChI=1S/C17H22N2O2/c1-11-9-14-12(5-8-19-16(14)20)10-15(11)21-13-3-6-17(2,18)7-4-13/h5,8-10,13H,3-4,6-7,18H2,1-2H3,(H,19,20)
InChIKeyYYXUVZIURJMZLS-UHFFFAOYSA-N
XLogP2.88
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one (CID 59226020) is 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one is Cc1cc2c(=O)[nH]ccc2cc1OC1CCC(C)(N)CC1.
What is the InChIKey of 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one?
The InChIKey is YYXUVZIURJMZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-9-14-12(5-8-19-16(14)20)10-15(11)21-13-3-6-17(2,18)7-4-13/h5,8-10,13H,3-4,6-7,18H2,1-2H3,(H,19,20).
What are the key properties of 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one?
6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylcyclohexyl)oxy-7-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 59226020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).