1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone

C12H21NO — CID 20812162

IUPAC1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone
SMILESCC(=O)C1CC2CC(C)CCC2CN1
InChIInChI=1S/C12H21NO/c1-8-3-4-10-7-13-12(9(2)14)6-11(10)5-8/h8,10-13H,3-7H2,1-2H3
InChIKeyVZOGGDCGBJDYJB-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.99
Rot. Bonds1

About 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone

1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone (PubChem CID 20812162) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone
PubChem CID20812162
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone
SMILESCC(=O)C1CC2CC(C)CCC2CN1
InChIInChI=1S/C12H21NO/c1-8-3-4-10-7-13-12(9(2)14)6-11(10)5-8/h8,10-13H,3-7H2,1-2H3
InChIKeyVZOGGDCGBJDYJB-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone?
The IUPAC name of 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone (CID 20812162) is 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone?
The canonical SMILES for 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone is CC(=O)C1CC2CC(C)CCC2CN1.
What is the InChIKey of 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone?
The InChIKey is VZOGGDCGBJDYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-8-3-4-10-7-13-12(9(2)14)6-11(10)5-8/h8,10-13H,3-7H2,1-2H3.
What are the key properties of 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone?
1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone has a molecular weight of 195.31 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)ethanone is sourced from PubChem (CID 20812162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).