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

C19H29Cl2NO — CID 45260203

IUPAC(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCC(C)(C)[C@@]1(O)CCN2C[C@H](c3ccccc3Cl)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H28ClNO.ClH/c1-18(2,3)19(22)10-11-21-13-14(8-9-15(21)12-19)16-6-4-5-7-17(16)20;/h4-7,14-15,22H,8-13H2,1-3H3;1H/t14-,15-,19-;/m1./s1
InChIKeyZZFFDTAKRMLYLN-ATBNALFTSA-N
MW358.35 g/mol
LogP4.88
Rot. Bonds1

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

(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (PubChem CID 45260203) has the molecular formula C19H29Cl2NO and a molecular weight of 358.35 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-ol;hydrochloride.

Molecular Properties

Compound Name(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
PubChem CID45260203
Molecular FormulaC19H29Cl2NO
Molecular Weight358.35 g/mol
Exact Mass357.16
IUPAC Name(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCC(C)(C)[C@@]1(O)CCN2C[C@H](c3ccccc3Cl)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H28ClNO.ClH/c1-18(2,3)19(22)10-11-21-13-14(8-9-15(21)12-19)16-6-4-5-7-17(16)20;/h4-7,14-15,22H,8-13H2,1-3H3;1H/t14-,15-,19-;/m1./s1
InChIKeyZZFFDTAKRMLYLN-ATBNALFTSA-N
XLogP4.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride with MolForge

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Related Compounds

(2S,7R,9aR)-2-tert-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 22813185
(2S,7R,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol
CID 44293995
[(2S,7R,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride
CID 45260086
[(2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride
CID 45260133
(2S,7R,9aR)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45260182
(2S,7R,9aR)-7-(2-chlorophenyl)-2-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45263924
[(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-yl] acetate;hydrochloride
CID 45264385
(2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45264389
(2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45264408
(2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45264421
(1R,2R,9aR)-2-ethyl-1-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45265873
(2R,7S,9aR)-2-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol
CID 44293834

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-ol;hydrochloride?
The IUPAC name of (2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (CID 45260203) is (2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;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-ol;hydrochloride?
The canonical SMILES for (2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is CC(C)(C)[C@@]1(O)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-ol;hydrochloride?
The InChIKey is ZZFFDTAKRMLYLN-ATBNALFTSA-N. The full InChI is InChI=1S/C19H28ClNO.ClH/c1-18(2,3)19(22)10-11-21-13-14(8-9-15(21)12-19)16-6-4-5-7-17(16)20;/h4-7,14-15,22H,8-13H2,1-3H3;1H/t14-,15-,19-;/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-ol;hydrochloride?
(2R,7S,9aR)-2-tert-butyl-7-(2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride has a molecular weight of 358.35 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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-ol;hydrochloride is sourced from PubChem (CID 45260203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).