(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C16H30N2O2S — CID 102726522

IUPAC(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(CCC1CCCCN1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H30N2O2S/c19-21(20,13-10-15-8-3-4-11-17-15)18-12-5-7-14-6-1-2-9-16(14)18/h14-17H,1-13H2/t14-,15?,16-/m1/s1
InChIKeyPLOISJRWVGWKSH-YTPLPTRZSA-N
MW314.50 g/mol
LogP2.50
Rot. Bonds4

About (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102726522) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102726522
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=S(=O)(CCC1CCCCN1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H30N2O2S/c19-21(20,13-10-15-8-3-4-11-17-15)18-12-5-7-14-6-1-2-9-16(14)18/h14-17H,1-13H2/t14-,15?,16-/m1/s1
InChIKeyPLOISJRWVGWKSH-YTPLPTRZSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

1-propylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60580514
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
4-ethyl-1-(2-piperidin-2-ylethylsulfonyl)piperidine
CID 61421410
4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one
CID 65364180
[1-(2-piperidin-2-ylethylsulfonyl)piperidin-3-yl]methanol
CID 60890880
1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43654484
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-methylethanamine
CID 54974113
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
1-(2-cyclopropylethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 127941409
1,2,6-trimethyl-4-(2-piperidin-2-ylethylsulfonyl)piperazine
CID 114537116
4-(1-ethylsulfonylpyrrolidin-2-yl)piperidine
CID 60979368
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102726522) is (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=S(=O)(CCC1CCCCN1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is PLOISJRWVGWKSH-YTPLPTRZSA-N. The full InChI is InChI=1S/C16H30N2O2S/c19-21(20,13-10-15-8-3-4-11-17-15)18-12-5-7-14-6-1-2-9-16(14)18/h14-17H,1-13H2/t14-,15?,16-/m1/s1.
What are the key properties of (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 314.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102726522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).