(4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one

C17H23NO3S — CID 11461403

IUPAC(4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESCc1ccc(S(=O)(=O)C2C(=O)C[C@H]3CCCCN3[C@@H]2C)cc1
InChIInChI=1S/C17H23NO3S/c1-12-6-8-15(9-7-12)22(20,21)17-13(2)18-10-4-3-5-14(18)11-16(17)19/h6-9,13-14,17H,3-5,10-11H2,1-2H3/t13-,14-,17?/m1/s1
InChIKeyJNOFGFOTPLKYML-LJNCCCJHSA-N
MW321.44 g/mol
LogP2.35
Rot. Bonds2

About (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one

(4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (PubChem CID 11461403) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.

Molecular Properties

Compound Name(4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
PubChem CID11461403
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
SMILESCc1ccc(S(=O)(=O)C2C(=O)C[C@H]3CCCCN3[C@@H]2C)cc1
InChIInChI=1S/C17H23NO3S/c1-12-6-8-15(9-7-12)22(20,21)17-13(2)18-10-4-3-5-14(18)11-16(17)19/h6-9,13-14,17H,3-5,10-11H2,1-2H3/t13-,14-,17?/m1/s1
InChIKeyJNOFGFOTPLKYML-LJNCCCJHSA-N
XLogP2.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(Methylsulfonyl)phenyl)-3-(piperidin-1-yl)propan-1-one
CID 214232
Propiophenone, 4'-methylsulfonyl-3-piperidino-, hydrochloride
CID 214231
1-Propanone, 1-(4-(ethylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053166
1-Propanone, 1-(4-(butylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053174
9-(4-Methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
CID 16117439
2-Methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one
CID 3053165
1-(4-Ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 3053167
1-(4-Butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 3053171
1-(4-Butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 3053175
1-[1-(4-Methylphenyl)sulfonylpiperidin-2-yl]butan-2-one
CID 134833333
1-(4-Ethylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 3053163
3-(3,4-dimethylphenyl)sulfonyl-6-fluoro-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
CID 73722756

Frequently Asked Questions

What is the IUPAC name of (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The IUPAC name of (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one (CID 11461403) is (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one.
What is the SMILES notation for (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The canonical SMILES for (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is Cc1ccc(S(=O)(=O)C2C(=O)C[C@H]3CCCCN3[C@@H]2C)cc1.
What is the InChIKey of (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
The InChIKey is JNOFGFOTPLKYML-LJNCCCJHSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-6-8-15(9-7-12)22(20,21)17-13(2)18-10-4-3-5-14(18)11-16(17)19/h6-9,13-14,17H,3-5,10-11H2,1-2H3/t13-,14-,17?/m1/s1.
What are the key properties of (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one?
(4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one has a molecular weight of 321.44 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9aR)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one is sourced from PubChem (CID 11461403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).