[(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate

C20H32N2OS — CID 22832878

IUPAC[(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate
SMILESCCCCCC[C@H]1CC(=O)C2CCCC[C@@]23CC[C@H](CSC#N)N13
InChIInChI=1S/C20H32N2OS/c1-2-3-4-5-8-16-13-19(23)18-9-6-7-11-20(18)12-10-17(22(16)20)14-24-15-21/h16-18H,2-14H2,1H3/t16-,17+,18?,20+/m0/s1
InChIKeyQWOZNKGCXULCKK-GFIMQBJWSA-N
MW348.56 g/mol
LogP4.91
Rot. Bonds7

About [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate

[(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate (PubChem CID 22832878) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate
PubChem CID22832878
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC Name[(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate
SMILESCCCCCC[C@H]1CC(=O)C2CCCC[C@@]23CC[C@H](CSC#N)N13
InChIInChI=1S/C20H32N2OS/c1-2-3-4-5-8-16-13-19(23)18-9-6-7-11-20(18)12-10-17(22(16)20)14-24-15-21/h16-18H,2-14H2,1H3/t16-,17+,18?,20+/m0/s1
InChIKeyQWOZNKGCXULCKK-GFIMQBJWSA-N
XLogP4.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate?
The IUPAC name of [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate (CID 22832878) is [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate.
What is the SMILES notation for [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate?
The canonical SMILES for [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate is CCCCCC[C@H]1CC(=O)C2CCCC[C@@]23CC[C@H](CSC#N)N13.
What is the InChIKey of [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate?
The InChIKey is QWOZNKGCXULCKK-GFIMQBJWSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-2-3-4-5-8-16-13-19(23)18-9-6-7-11-20(18)12-10-17(22(16)20)14-24-15-21/h16-18H,2-14H2,1H3/t16-,17+,18?,20+/m0/s1.
What are the key properties of [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate?
[(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate has a molecular weight of 348.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,11aR)-5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate is sourced from PubChem (CID 22832878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).