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

C19H29Cl2NO — CID 45264421

IUPAC(2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H28ClNO.ClH/c1-18(2,3)19(22)10-11-21-13-15(6-9-17(21)12-19)14-4-7-16(20)8-5-14;/h4-5,7-8,15,17,22H,6,9-13H2,1-3H3;1H/t15-,17+,19-;/m0./s1
InChIKeyRPNAELGSCILMPO-RLZMZCEFSA-N
MW358.35 g/mol
LogP4.88
Rot. Bonds1

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

(2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (PubChem CID 45264421) has the molecular formula C19H29Cl2NO and a molecular weight of 358.35 g/mol. Its IUPAC name is (2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
PubChem CID45264421
Molecular FormulaC19H29Cl2NO
Molecular Weight358.35 g/mol
Exact Mass357.16
IUPAC Name(2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H28ClNO.ClH/c1-18(2,3)19(22)10-11-21-13-15(6-9-17(21)12-19)14-4-7-16(20)8-5-14;/h4-5,7-8,15,17,22H,6,9-13H2,1-3H3;1H/t15-,17+,19-;/m0./s1
InChIKeyRPNAELGSCILMPO-RLZMZCEFSA-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 (2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The IUPAC name of (2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (CID 45264421) is (2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-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-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The canonical SMILES for (2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccc(Cl)cc3)CC[C@@H]2C1.Cl.
What is the InChIKey of (2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The InChIKey is RPNAELGSCILMPO-RLZMZCEFSA-N. The full InChI is InChI=1S/C19H28ClNO.ClH/c1-18(2,3)19(22)10-11-21-13-15(6-9-17(21)12-19)14-4-7-16(20)8-5-14;/h4-5,7-8,15,17,22H,6,9-13H2,1-3H3;1H/t15-,17+,19-;/m0./s1.
What are the key properties of (2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
(2S,7R,9aR)-2-tert-butyl-7-(4-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 (2S,7R,9aR)-2-tert-butyl-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is sourced from PubChem (CID 45264421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).