1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone

C13H21NO — CID 123324160

IUPAC1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone
SMILESCC(=O)C1=C(C)C2CNCC(C)C2CC1
InChIInChI=1S/C13H21NO/c1-8-6-14-7-13-9(2)12(10(3)15)5-4-11(8)13/h8,11,13-14H,4-7H2,1-3H3
InChIKeyRAWDYDZHBDECPO-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.16
Rot. Bonds1

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

1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone (PubChem CID 123324160) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone
PubChem CID123324160
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone
SMILESCC(=O)C1=C(C)C2CNCC(C)C2CC1
InChIInChI=1S/C13H21NO/c1-8-6-14-7-13-9(2)12(10(3)15)5-4-11(8)13/h8,11,13-14H,4-7H2,1-3H3
InChIKeyRAWDYDZHBDECPO-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone?
The IUPAC name of 1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone (CID 123324160) is 1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone.
What is the SMILES notation for 1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone?
The canonical SMILES for 1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone is CC(=O)C1=C(C)C2CNCC(C)C2CC1.
What is the InChIKey of 1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone?
The InChIKey is RAWDYDZHBDECPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-8-6-14-7-13-9(2)12(10(3)15)5-4-11(8)13/h8,11,13-14H,4-7H2,1-3H3.
What are the key properties of 1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone?
1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone has a molecular weight of 207.32 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydroisoquinolin-7-yl)ethanone is sourced from PubChem (CID 123324160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).