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

C11H17NO — CID 130898732

IUPAC(4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one
SMILESC[C@@H]1CC(=O)NC2=CCCC[C@@]21C
InChIInChI=1S/C11H17NO/c1-8-7-10(13)12-9-5-3-4-6-11(8,9)2/h5,8H,3-4,6-7H2,1-2H3,(H,12,13)/t8-,11-/m1/s1
InChIKeyWFMAOXQJWJAHJL-LDYMZIIASA-N
MW179.26 g/mol
LogP2.22
Rot. Bonds

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

(4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one (PubChem CID 130898732) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one.

Molecular Properties

Compound Name(4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one
PubChem CID130898732
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one
SMILESC[C@@H]1CC(=O)NC2=CCCC[C@@]21C
InChIInChI=1S/C11H17NO/c1-8-7-10(13)12-9-5-3-4-6-11(8,9)2/h5,8H,3-4,6-7H2,1-2H3,(H,12,13)/t8-,11-/m1/s1
InChIKeyWFMAOXQJWJAHJL-LDYMZIIASA-N
XLogP2.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3a-methyl-3,4,5,6-tetrahydro-1H-indol-2-one
CID 11182698
(4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one
CID 101093631
4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 12920740
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581
(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23644982
(6S)-6-methyl-1,3-diazinane-2,4-dione
CID 6951747
(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
CID 130739065
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 11194541
(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 121224258
1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 91239779
(3R,3aS)-2'-amino-3a-methyl-2,5'-dioxospiro[1,4,5,6-tetrahydroindole-3,4'-1H-pyrrole]-3'-carbonitrile
CID 98085711

Frequently Asked Questions

What is the IUPAC name of (4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one?
The IUPAC name of (4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one (CID 130898732) is (4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one.
What is the SMILES notation for (4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one?
The canonical SMILES for (4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one is C[C@@H]1CC(=O)NC2=CCCC[C@@]21C.
What is the InChIKey of (4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one?
The InChIKey is WFMAOXQJWJAHJL-LDYMZIIASA-N. The full InChI is InChI=1S/C11H17NO/c1-8-7-10(13)12-9-5-3-4-6-11(8,9)2/h5,8H,3-4,6-7H2,1-2H3,(H,12,13)/t8-,11-/m1/s1.
What are the key properties of (4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one?
(4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one is sourced from PubChem (CID 130898732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).