(1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C23H29NS — CID 10760407

IUPAC(1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(C(SC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1
InChIInChI=1S/C23H29NS/c1-3-10-19(11-4-1)23(20-12-5-2-6-13-20)25-18-21-14-9-17-24-16-8-7-15-22(21)24/h1-6,10-13,21-23H,7-9,14-18H2/t21-,22+/m0/s1
InChIKeyQRKFWYLBWNOMIM-FCHUYYIVSA-N
MW351.56 g/mol
LogP5.77
Rot. Bonds5

About (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 10760407) has the molecular formula C23H29NS and a molecular weight of 351.56 g/mol. Its IUPAC name is (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID10760407
Molecular FormulaC23H29NS
Molecular Weight351.56 g/mol
Exact Mass351.20
IUPAC Name(1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(C(SC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1
InChIInChI=1S/C23H29NS/c1-3-10-19(11-4-1)23(20-12-5-2-6-13-20)25-18-21-14-9-17-24-16-8-7-15-22(21)24/h1-6,10-13,21-23H,7-9,14-18H2/t21-,22+/m0/s1
InChIKeyQRKFWYLBWNOMIM-FCHUYYIVSA-N
XLogP5.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 10760407) is (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is c1ccc(C(SC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1.
What is the InChIKey of (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is QRKFWYLBWNOMIM-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H29NS/c1-3-10-19(11-4-1)23(20-12-5-2-6-13-20)25-18-21-14-9-17-24-16-8-7-15-22(21)24/h1-6,10-13,21-23H,7-9,14-18H2/t21-,22+/m0/s1.
What are the key properties of (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 351.56 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-(benzhydrylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 10760407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).