(2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

C23H24ClNO3 — CID 122369222

IUPAC(2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
SMILESO=C(C[C@@H]1CCC[C@@H]2C[C@@](O)(c3ccccc3)[C@@H](Cl)C(=O)N21)c1ccccc1
InChIInChI=1S/C23H24ClNO3/c24-21-22(27)25-18(14-20(26)16-8-3-1-4-9-16)12-7-13-19(25)15-23(21,28)17-10-5-2-6-11-17/h1-6,8-11,18-19,21,28H,7,12-15H2/t18-,19+,21-,23+/m0/s1
InChIKeyHBLGKHHQIBEZMK-JROBLHLSSA-N
MW397.90 g/mol
LogP3.91
Rot. Bonds4

About (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

(2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 122369222) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

Molecular Properties

Compound Name(2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
PubChem CID122369222
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name(2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
SMILESO=C(C[C@@H]1CCC[C@@H]2C[C@@](O)(c3ccccc3)[C@@H](Cl)C(=O)N21)c1ccccc1
InChIInChI=1S/C23H24ClNO3/c24-21-22(27)25-18(14-20(26)16-8-3-1-4-9-16)12-7-13-19(25)15-23(21,28)17-10-5-2-6-11-17/h1-6,8-11,18-19,21,28H,7,12-15H2/t18-,19+,21-,23+/m0/s1
InChIKeyHBLGKHHQIBEZMK-JROBLHLSSA-N
XLogP3.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The IUPAC name of (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (CID 122369222) is (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.
What is the SMILES notation for (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The canonical SMILES for (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is O=C(C[C@@H]1CCC[C@@H]2C[C@@](O)(c3ccccc3)[C@@H](Cl)C(=O)N21)c1ccccc1.
What is the InChIKey of (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The InChIKey is HBLGKHHQIBEZMK-JROBLHLSSA-N. The full InChI is InChI=1S/C23H24ClNO3/c24-21-22(27)25-18(14-20(26)16-8-3-1-4-9-16)12-7-13-19(25)15-23(21,28)17-10-5-2-6-11-17/h1-6,8-11,18-19,21,28H,7,12-15H2/t18-,19+,21-,23+/m0/s1.
What are the key properties of (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
(2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one has a molecular weight of 397.90 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S,9aR)-3-chloro-2-hydroxy-6-phenacyl-2-phenyl-3,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is sourced from PubChem (CID 122369222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).