(1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

C15H26N4O2S — CID 46982538

IUPAC(1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCSCc1noc(CNC[C@]2(O)CCCN3CCCC[C@@H]32)n1
InChIInChI=1S/C15H26N4O2S/c1-22-10-13-17-14(21-18-13)9-16-11-15(20)6-4-8-19-7-3-2-5-12(15)19/h12,16,20H,2-11H2,1H3/t12-,15-/m1/s1
InChIKeyVJTBWZFUYLWVCE-IUODEOHRSA-N
MW326.47 g/mol
LogP1.40
Rot. Bonds6

About (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

(1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (PubChem CID 46982538) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.

Molecular Properties

Compound Name(1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
PubChem CID46982538
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name(1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCSCc1noc(CNC[C@]2(O)CCCN3CCCC[C@@H]32)n1
InChIInChI=1S/C15H26N4O2S/c1-22-10-13-17-14(21-18-13)9-16-11-15(20)6-4-8-19-7-3-2-5-12(15)19/h12,16,20H,2-11H2,1H3/t12-,15-/m1/s1
InChIKeyVJTBWZFUYLWVCE-IUODEOHRSA-N
XLogP1.40
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The IUPAC name of (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (CID 46982538) is (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.
What is the SMILES notation for (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The canonical SMILES for (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is CSCc1noc(CNC[C@]2(O)CCCN3CCCC[C@@H]32)n1.
What is the InChIKey of (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The InChIKey is VJTBWZFUYLWVCE-IUODEOHRSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-22-10-13-17-14(21-18-13)9-16-11-15(20)6-4-8-19-7-3-2-5-12(15)19/h12,16,20H,2-11H2,1H3/t12-,15-/m1/s1.
What are the key properties of (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
(1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol has a molecular weight of 326.47 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is sourced from PubChem (CID 46982538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).