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

C21H31Cl2NO2 — CID 45264385

IUPAC[(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride
SMILESCC(=O)O[C@]1(C(C)(C)C)CCN2C[C@H](c3ccccc3Cl)CC[C@@H]2C1.Cl
InChIInChI=1S/C21H30ClNO2.ClH/c1-15(24)25-21(20(2,3)4)11-12-23-14-16(9-10-17(23)13-21)18-7-5-6-8-19(18)22;/h5-8,16-17H,9-14H2,1-4H3;1H/t16-,17-,21-;/m1./s1
InChIKeyAYWVYNFRZNTDFE-ALRLUZICSA-N
MW400.39 g/mol
LogP5.45
Rot. Bonds2

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

[(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride (PubChem CID 45264385) has the molecular formula C21H31Cl2NO2 and a molecular weight of 400.39 g/mol. Its IUPAC name is [(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride
PubChem CID45264385
Molecular FormulaC21H31Cl2NO2
Molecular Weight400.39 g/mol
Exact Mass399.17
IUPAC Name[(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride
SMILESCC(=O)O[C@]1(C(C)(C)C)CCN2C[C@H](c3ccccc3Cl)CC[C@@H]2C1.Cl
InChIInChI=1S/C21H30ClNO2.ClH/c1-15(24)25-21(20(2,3)4)11-12-23-14-16(9-10-17(23)13-21)18-7-5-6-8-19(18)22;/h5-8,16-17H,9-14H2,1-4H3;1H/t16-,17-,21-;/m1./s1
InChIKeyAYWVYNFRZNTDFE-ALRLUZICSA-N
XLogP5.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride?
The IUPAC name of [(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride (CID 45264385) is [(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride.
What is the SMILES notation for [(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride?
The canonical SMILES for [(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride is CC(=O)O[C@]1(C(C)(C)C)CCN2C[C@H](c3ccccc3Cl)CC[C@@H]2C1.Cl.
What is the InChIKey of [(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride?
The InChIKey is AYWVYNFRZNTDFE-ALRLUZICSA-N. The full InChI is InChI=1S/C21H30ClNO2.ClH/c1-15(24)25-21(20(2,3)4)11-12-23-14-16(9-10-17(23)13-21)18-7-5-6-8-19(18)22;/h5-8,16-17H,9-14H2,1-4H3;1H/t16-,17-,21-;/m1./s1.
What are the key properties of [(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride?
[(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride has a molecular weight of 400.39 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride is sourced from PubChem (CID 45264385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).