[(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride

C21H32ClNO2 — CID 45260211

IUPAC[(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride
SMILESCCCC[C@]1(OC(C)=O)CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1.Cl
InChIInChI=1S/C21H31NO2.ClH/c1-3-4-12-21(24-17(2)23)13-14-22-16-19(10-11-20(22)15-21)18-8-6-5-7-9-18;/h5-9,19-20H,3-4,10-16H2,1-2H3;1H/t19-,20+,21-;/m0./s1
InChIKeyLZLBXRGFFCZFJX-NFQNBQCWSA-N
MW365.95 g/mol
LogP4.94
Rot. Bonds5

About [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride

[(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride (PubChem CID 45260211) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride
PubChem CID45260211
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Name[(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride
SMILESCCCC[C@]1(OC(C)=O)CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1.Cl
InChIInChI=1S/C21H31NO2.ClH/c1-3-4-12-21(24-17(2)23)13-14-22-16-19(10-11-20(22)15-21)18-8-6-5-7-9-18;/h5-9,19-20H,3-4,10-16H2,1-2H3;1H/t19-,20+,21-;/m0./s1
InChIKeyLZLBXRGFFCZFJX-NFQNBQCWSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride?
The IUPAC name of [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride (CID 45260211) is [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride.
What is the SMILES notation for [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride?
The canonical SMILES for [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride is CCCC[C@]1(OC(C)=O)CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1.Cl.
What is the InChIKey of [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride?
The InChIKey is LZLBXRGFFCZFJX-NFQNBQCWSA-N. The full InChI is InChI=1S/C21H31NO2.ClH/c1-3-4-12-21(24-17(2)23)13-14-22-16-19(10-11-20(22)15-21)18-8-6-5-7-9-18;/h5-9,19-20H,3-4,10-16H2,1-2H3;1H/t19-,20+,21-;/m0./s1.
What are the key properties of [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride?
[(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride has a molecular weight of 365.95 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7R,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride is sourced from PubChem (CID 45260211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).