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

C19H30ClNO — CID 45264389

IUPAC(2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H29NO.ClH/c1-18(2,3)19(21)11-12-20-14-16(9-10-17(20)13-19)15-7-5-4-6-8-15;/h4-8,16-17,21H,9-14H2,1-3H3;1H/t16-,17+,19-;/m0./s1
InChIKeyCFWHZWWUZKNJSG-VENMBWNLSA-N
MW323.91 g/mol
LogP4.23
Rot. Bonds1

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

(2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (PubChem CID 45264389) has the molecular formula C19H30ClNO and a molecular weight of 323.91 g/mol. Its IUPAC name is (2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
PubChem CID45264389
Molecular FormulaC19H30ClNO
Molecular Weight323.91 g/mol
Exact Mass323.20
IUPAC Name(2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H29NO.ClH/c1-18(2,3)19(21)11-12-20-14-16(9-10-17(20)13-19)15-7-5-4-6-8-15;/h4-8,16-17,21H,9-14H2,1-3H3;1H/t16-,17+,19-;/m0./s1
InChIKeyCFWHZWWUZKNJSG-VENMBWNLSA-N
XLogP4.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The IUPAC name of (2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (CID 45264389) is (2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride.
What is the SMILES notation for (2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The canonical SMILES for (2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1.Cl.
What is the InChIKey of (2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The InChIKey is CFWHZWWUZKNJSG-VENMBWNLSA-N. The full InChI is InChI=1S/C19H29NO.ClH/c1-18(2,3)19(21)11-12-20-14-16(9-10-17(20)13-19)15-7-5-4-6-8-15;/h4-8,16-17,21H,9-14H2,1-3H3;1H/t16-,17+,19-;/m0./s1.
What are the key properties of (2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
(2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride has a molecular weight of 323.91 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,9aR)-2-tert-butyl-7-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is sourced from PubChem (CID 45264389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).