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

C12H21NO — CID 535984

IUPAC1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCC1CCC2C(=O)CC(C)N(C)C2C1
InChIInChI=1S/C12H21NO/c1-8-4-5-10-11(6-8)13(3)9(2)7-12(10)14/h8-11H,4-7H2,1-3H3
InChIKeyRDLHEHNGRCGYIR-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.08
Rot. Bonds

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

1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 535984) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID535984
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCC1CCC2C(=O)CC(C)N(C)C2C1
InChIInChI=1S/C12H21NO/c1-8-4-5-10-11(6-8)13(3)9(2)7-12(10)14/h8-11H,4-7H2,1-3H3
InChIKeyRDLHEHNGRCGYIR-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of 1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 535984) is 1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for 1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for 1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is CC1CCC2C(=O)CC(C)N(C)C2C1.
What is the InChIKey of 1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is RDLHEHNGRCGYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-8-4-5-10-11(6-8)13(3)9(2)7-12(10)14/h8-11H,4-7H2,1-3H3.
What are the key properties of 1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 195.31 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 535984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).