[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate

C23H23NO5 — CID 10385885

IUPAC[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate
SMILESO=C(O[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCCN2C1=O)c1ccccc1
InChIInChI=1S/C23H23NO5/c25-21-20(29-23(27)17-10-5-2-6-11-17)14-13-18-19(12-7-15-24(18)21)28-22(26)16-8-3-1-4-9-16/h1-6,8-11,18-20H,7,12-15H2/t18-,19-,20-/m0/s1
InChIKeyMUDXYZHSNGEJJD-UFYCRDLUSA-N
MW393.44 g/mol
LogP3.22
Rot. Bonds4

About [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate

[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate (PubChem CID 10385885) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate
PubChem CID10385885
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate
SMILESO=C(O[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCCN2C1=O)c1ccccc1
InChIInChI=1S/C23H23NO5/c25-21-20(29-23(27)17-10-5-2-6-11-17)14-13-18-19(12-7-15-24(18)21)28-22(26)16-8-3-1-4-9-16/h1-6,8-11,18-20H,7,12-15H2/t18-,19-,20-/m0/s1
InChIKeyMUDXYZHSNGEJJD-UFYCRDLUSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate 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 [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate?
The IUPAC name of [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate (CID 10385885) is [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate.
What is the SMILES notation for [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate?
The canonical SMILES for [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate is O=C(O[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCCN2C1=O)c1ccccc1.
What is the InChIKey of [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate?
The InChIKey is MUDXYZHSNGEJJD-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H23NO5/c25-21-20(29-23(27)17-10-5-2-6-11-17)14-13-18-19(12-7-15-24(18)21)28-22(26)16-8-3-1-4-9-16/h1-6,8-11,18-20H,7,12-15H2/t18-,19-,20-/m0/s1.
What are the key properties of [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate?
[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate is sourced from PubChem (CID 10385885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).