(4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one

C10H17NO — CID 11062781

IUPAC(4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one
SMILESCN1CCC[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C10H17NO/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyJCDSZVGRRSAUJB-IUCAKERBSA-N
MW167.25 g/mol
LogP1.45
Rot. Bonds

About (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one

(4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one (PubChem CID 11062781) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one
PubChem CID11062781
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one
SMILESCN1CCC[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C10H17NO/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyJCDSZVGRRSAUJB-IUCAKERBSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one?
The IUPAC name of (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one (CID 11062781) is (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one.
What is the SMILES notation for (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one?
The canonical SMILES for (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one is CN1CCC[C@@H]2C(=O)CCC[C@@H]21.
What is the InChIKey of (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one?
The InChIKey is JCDSZVGRRSAUJB-IUCAKERBSA-N. The full InChI is InChI=1S/C10H17NO/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h8-9H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one?
(4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one has a molecular weight of 167.25 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-2,3,4,4a,6,7,8,8a-octahydroquinolin-5-one is sourced from PubChem (CID 11062781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).