(2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride

C21H25Cl2NO — CID 45263924

IUPAC(2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCl.O[C@@]1(c2ccccc2)CCN2C[C@@H](c3ccccc3Cl)CC[C@@H]2C1
InChIInChI=1S/C21H24ClNO.ClH/c22-20-9-5-4-8-19(20)16-10-11-18-14-21(24,12-13-23(18)15-16)17-6-2-1-3-7-17;/h1-9,16,18,24H,10-15H2;1H/t16-,18+,21-;/m0./s1
InChIKeyDXGALIUALQUHCE-DAXZZMJZSA-N
MW378.34 g/mol
LogP4.99
Rot. Bonds2

About (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride

(2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (PubChem CID 45263924) has the molecular formula C21H25Cl2NO and a molecular weight of 378.34 g/mol. Its IUPAC name is (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
PubChem CID45263924
Molecular FormulaC21H25Cl2NO
Molecular Weight378.34 g/mol
Exact Mass377.13
IUPAC Name(2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCl.O[C@@]1(c2ccccc2)CCN2C[C@@H](c3ccccc3Cl)CC[C@@H]2C1
InChIInChI=1S/C21H24ClNO.ClH/c22-20-9-5-4-8-19(20)16-10-11-18-14-21(24,12-13-23(18)15-16)17-6-2-1-3-7-17;/h1-9,16,18,24H,10-15H2;1H/t16-,18+,21-;/m0./s1
InChIKeyDXGALIUALQUHCE-DAXZZMJZSA-N
XLogP4.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The IUPAC name of (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (CID 45263924) is (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride.
What is the SMILES notation for (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The canonical SMILES for (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is Cl.O[C@@]1(c2ccccc2)CCN2C[C@@H](c3ccccc3Cl)CC[C@@H]2C1.
What is the InChIKey of (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The InChIKey is DXGALIUALQUHCE-DAXZZMJZSA-N. The full InChI is InChI=1S/C21H24ClNO.ClH/c22-20-9-5-4-8-19(20)16-10-11-18-14-21(24,12-13-23(18)15-16)17-6-2-1-3-7-17;/h1-9,16,18,24H,10-15H2;1H/t16-,18+,21-;/m0./s1.
What are the key properties of (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
(2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride has a molecular weight of 378.34 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is sourced from PubChem (CID 45263924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).