5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride

C24H26Cl2N2O — CID 11524766

About 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride

5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride (PubChem CID 11524766) has the molecular formula C24H26Cl2N2O and a molecular weight of 429.39 g/mol. Its IUPAC name is 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride.

Molecular Properties

• Compound Name: 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride
• PubChem CID: 11524766
• Molecular Formula: C24H26Cl2N2O
• Molecular Weight: 429.39 g/mol
• Exact Mass: 428.14
• IUPAC Name: 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride
• SMILES: Cc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1.Cl
• InChI: InChI=1S/C24H25ClN2O.ClH/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2;/h3-10,14,19-20,22,24H,11-13H2,1-2H3;1H/t19-,20+,22+,24-;/m0./s1
• InChIKey: IZMZEMAKFSYLMD-SXBQIKTFSA-N
• XLogP: 6.46
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.39
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride?

The IUPAC name of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride (CID 11524766) is 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride.

What is the SMILES notation for 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride?

The canonical SMILES for 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride is Cc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1.Cl.

What is the InChIKey of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride?

The InChIKey is IZMZEMAKFSYLMD-SXBQIKTFSA-N. The full InChI is InChI=1S/C24H25ClN2O.ClH/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2;/h3-10,14,19-20,22,24H,11-13H2,1-2H3;1H/t19-,20+,22+,24-;/m0./s1.

What are the key properties of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride?

5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride has a molecular weight of 429.39 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride is sourced from PubChem (CID 11524766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).