[(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium

C15H18ClNO4P+ — CID 69286118

IUPAC[(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium
SMILESO=C1C(O[P+](=O)O)CC[C@H]2CCC[C@@H](c3ccc(Cl)cc3)N12
InChIInChI=1S/C15H17ClNO4P/c16-11-6-4-10(5-7-11)13-3-1-2-12-8-9-14(21-22(19)20)15(18)17(12)13/h4-7,12-14H,1-3,8-9H2/p+1/t12-,13+,14?/m1/s1
InChIKeyQMJLHEWMSZAASL-AMIUJLCOSA-O
MW342.74 g/mol
LogP3.59
Rot. Bonds3

About [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium

[(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 69286118) has the molecular formula C15H18ClNO4P+ and a molecular weight of 342.74 g/mol. Its IUPAC name is [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID69286118
Molecular FormulaC15H18ClNO4P+
Molecular Weight342.74 g/mol
Exact Mass342.07
IUPAC Name[(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium
SMILESO=C1C(O[P+](=O)O)CC[C@H]2CCC[C@@H](c3ccc(Cl)cc3)N12
InChIInChI=1S/C15H17ClNO4P/c16-11-6-4-10(5-7-11)13-3-1-2-12-8-9-14(21-22(19)20)15(18)17(12)13/h4-7,12-14H,1-3,8-9H2/p+1/t12-,13+,14?/m1/s1
InChIKeyQMJLHEWMSZAASL-AMIUJLCOSA-O
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium (CID 69286118) is [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium is O=C1C(O[P+](=O)O)CC[C@H]2CCC[C@@H](c3ccc(Cl)cc3)N12.
What is the InChIKey of [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is QMJLHEWMSZAASL-AMIUJLCOSA-O. The full InChI is InChI=1S/C15H17ClNO4P/c16-11-6-4-10(5-7-11)13-3-1-2-12-8-9-14(21-22(19)20)15(18)17(12)13/h4-7,12-14H,1-3,8-9H2/p+1/t12-,13+,14?/m1/s1.
What are the key properties of [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium?
[(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 342.74 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9aR)-6-(4-chlorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 69286118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).