2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

C12H21NO — CID 56626771

IUPAC2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCC1CC(=O)C(C)C2CCN(C)CC12
InChIInChI=1S/C12H21NO/c1-8-6-12(14)9(2)10-4-5-13(3)7-11(8)10/h8-11H,4-7H2,1-3H3
InChIKeyAXAHLZZROCDYAB-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.80
Rot. Bonds

About 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (PubChem CID 56626771) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.

Molecular Properties

Compound Name2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
PubChem CID56626771
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCC1CC(=O)C(C)C2CCN(C)CC12
InChIInChI=1S/C12H21NO/c1-8-6-12(14)9(2)10-4-5-13(3)7-11(8)10/h8-11H,4-7H2,1-3H3
InChIKeyAXAHLZZROCDYAB-UHFFFAOYSA-N
XLogP1.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The IUPAC name of 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (CID 56626771) is 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.
What is the SMILES notation for 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The canonical SMILES for 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is CC1CC(=O)C(C)C2CCN(C)CC12.
What is the InChIKey of 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The InChIKey is AXAHLZZROCDYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-8-6-12(14)9(2)10-4-5-13(3)7-11(8)10/h8-11H,4-7H2,1-3H3.
What are the key properties of 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one has a molecular weight of 195.31 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trimethyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is sourced from PubChem (CID 56626771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).