(4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one

C11H19NO — CID 10866956

IUPAC(4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one
SMILESC[C@H]1CN(C)C[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C11H19NO/c1-8-6-12(2)7-9-4-3-5-10(13)11(8)9/h8-9,11H,3-7H2,1-2H3/t8-,9-,11+/m0/s1
InChIKeyINRGKBWINPAIPH-ATZCPNFKSA-N
MW181.28 g/mol
LogP1.55
Rot. Bonds

About (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one

(4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one (PubChem CID 10866956) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one.

Molecular Properties

Compound Name(4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one
PubChem CID10866956
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one
SMILESC[C@H]1CN(C)C[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C11H19NO/c1-8-6-12(2)7-9-4-3-5-10(13)11(8)9/h8-9,11H,3-7H2,1-2H3/t8-,9-,11+/m0/s1
InChIKeyINRGKBWINPAIPH-ATZCPNFKSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-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

Related Compounds

4(1H)-Quinolinone, octahydro-1-methyl-
CID 4212512
3,5-Ethanoquinolin-10-one, decahydro-1,7-dimethyl-, (3R,4aS,5S,7S,8aR)-
CID 123599
rac-(4aR,8aS)-decahydroisoquinolin-5-one hydrochloride
CID 146049102
Decahydroisoquinolin-5-one hydrochloride
CID 146155403
octahydro-2-methyl-trans-5(1H)-isoquinolone methiodide
CID 129756
4(1H)-Quinolinone, octahydro-1,2,7-trimethyl-
CID 535984
1,2-Dimethyldecahydro-4-quinolone
CID 586717
2-Methyl-1-trimethylsilyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one
CID 134860968
6-Oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2-carbonitrile
CID 359209
(3S,4aR,8aR)-2-methyl-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-3-carbonitrile
CID 370814
Decahydroisoquinolin-5-one
CID 13448656
[5-Fluoro-2-(propan-2-yl)cyclohexyl](1-methylpiperidin-4-yl)methanone
CID 58539895

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one?
The IUPAC name of (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one (CID 10866956) is (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one.
What is the SMILES notation for (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one?
The canonical SMILES for (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one is C[C@H]1CN(C)C[C@@H]2CCCC(=O)[C@@H]21.
What is the InChIKey of (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one?
The InChIKey is INRGKBWINPAIPH-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H19NO/c1-8-6-12(2)7-9-4-3-5-10(13)11(8)9/h8-9,11H,3-7H2,1-2H3/t8-,9-,11+/m0/s1.
What are the key properties of (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one?
(4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one has a molecular weight of 181.28 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-2,4-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one is sourced from PubChem (CID 10866956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).