2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one

C11H19NO — CID 143082204

IUPAC2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one
SMILESCN1CCC2CC(=O)CCC2(C)C1
InChIInChI=1S/C11H19NO/c1-11-5-3-10(13)7-9(11)4-6-12(2)8-11/h9H,3-8H2,1-2H3
InChIKeyFBFZRLXDYKCOFD-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.70
Rot. Bonds

About 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one

2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one (PubChem CID 143082204) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one
PubChem CID143082204
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one
SMILESCN1CCC2CC(=O)CCC2(C)C1
InChIInChI=1S/C11H19NO/c1-11-5-3-10(13)7-9(11)4-6-12(2)8-11/h9H,3-8H2,1-2H3
InChIKeyFBFZRLXDYKCOFD-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one with MolForge

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Related Compounds

1,3a,5-trimethyl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-2-one
CID 18684993
(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one
CID 102318785
(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
CID 102589367
(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11868195
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592
methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 10824020
5,5-dimethyl-1-(1-methylpiperidin-4-yl)piperidin-2-one
CID 158347597
7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
(8aR)-3,3-dimethyl-1,2,5,6,8,8a-hexahydroindolizin-7-one
CID 129404067
(2R)-2-ethyl-1-methylpiperidin-4-one
CID 143740711
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683

Frequently Asked Questions

What is the IUPAC name of 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one (CID 143082204) is 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one is CN1CCC2CC(=O)CCC2(C)C1.
What is the InChIKey of 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one?
The InChIKey is FBFZRLXDYKCOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-11-5-3-10(13)7-9(11)4-6-12(2)8-11/h9H,3-8H2,1-2H3.
What are the key properties of 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one?
2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one has a molecular weight of 181.28 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 143082204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).