(4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C12H21NO2 — CID 7319667

IUPAC(4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCOCCN1CCC(=O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C12H21NO2/c1-15-9-8-13-7-6-12(14)10-4-2-3-5-11(10)13/h10-11H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyBPIVSDRLPPGKPW-GHMZBOCLSA-N
MW211.30 g/mol
LogP1.47
Rot. Bonds3

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

(4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 7319667) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID7319667
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCOCCN1CCC(=O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C12H21NO2/c1-15-9-8-13-7-6-12(14)10-4-2-3-5-11(10)13/h10-11H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyBPIVSDRLPPGKPW-GHMZBOCLSA-N
XLogP1.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-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 (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 7319667) is (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is COCCN1CCC(=O)[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is BPIVSDRLPPGKPW-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-15-9-8-13-7-6-12(14)10-4-2-3-5-11(10)13/h10-11H,2-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 211.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(2-methoxyethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 7319667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).