(3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

C19H22N2S — CID 11616557

IUPAC(3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESc1cc(Sc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)ccn1
InChIInChI=1S/C19H22N2S/c1-2-14-21-16(3-1)6-9-19(21)15-4-7-17(8-5-15)22-18-10-12-20-13-11-18/h4-5,7-8,10-13,16,19H,1-3,6,9,14H2/t16-,19-/m1/s1
InChIKeyZJSMMFIYHRWIPU-VQIMIIECSA-N
MW310.47 g/mol
LogP4.92
Rot. Bonds3

About (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

(3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 11616557) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID11616557
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name(3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESc1cc(Sc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)ccn1
InChIInChI=1S/C19H22N2S/c1-2-14-21-16(3-1)6-9-19(21)15-4-7-17(8-5-15)22-18-10-12-20-13-11-18/h4-5,7-8,10-13,16,19H,1-3,6,9,14H2/t16-,19-/m1/s1
InChIKeyZJSMMFIYHRWIPU-VQIMIIECSA-N
XLogP4.92
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 11616557) is (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is c1cc(Sc2ccc([C@H]3CC[C@H]4CCCCN43)cc2)ccn1.
What is the InChIKey of (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is ZJSMMFIYHRWIPU-VQIMIIECSA-N. The full InChI is InChI=1S/C19H22N2S/c1-2-14-21-16(3-1)6-9-19(21)15-4-7-17(8-5-15)22-18-10-12-20-13-11-18/h4-5,7-8,10-13,16,19H,1-3,6,9,14H2/t16-,19-/m1/s1.
What are the key properties of (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
(3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 310.47 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 11616557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).