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

C24H27ClN2O — CID 69274069

IUPAC5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCc1ccc([C@H]2CC3CCC([C@H]2c2cc(-c4ccccc4)no2)N3C)cc1.Cl
InChIInChI=1S/C24H26N2O.ClH/c1-16-8-10-17(11-9-16)20-14-19-12-13-22(26(19)2)24(20)23-15-21(25-27-23)18-6-4-3-5-7-18;/h3-11,15,19-20,22,24H,12-14H2,1-2H3;1H/t19?,20-,22?,24+;/m1./s1
InChIKeyWDMNHANCKPAYRW-KHQMHLGISA-N
MW394.95 g/mol
LogP5.81
Rot. Bonds3

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

5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride (PubChem CID 69274069) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is 5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride
PubChem CID69274069
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC Name5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCc1ccc([C@H]2CC3CCC([C@H]2c2cc(-c4ccccc4)no2)N3C)cc1.Cl
InChIInChI=1S/C24H26N2O.ClH/c1-16-8-10-17(11-9-16)20-14-19-12-13-22(26(19)2)24(20)23-15-21(25-27-23)18-6-4-3-5-7-18;/h3-11,15,19-20,22,24H,12-14H2,1-2H3;1H/t19?,20-,22?,24+;/m1./s1
InChIKeyWDMNHANCKPAYRW-KHQMHLGISA-N
XLogP5.81
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride (CID 69274069) is 5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride is Cc1ccc([C@H]2CC3CCC([C@H]2c2cc(-c4ccccc4)no2)N3C)cc1.Cl.
What is the InChIKey of 5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride?
The InChIKey is WDMNHANCKPAYRW-KHQMHLGISA-N. The full InChI is InChI=1S/C24H26N2O.ClH/c1-16-8-10-17(11-9-16)20-14-19-12-13-22(26(19)2)24(20)23-15-21(25-27-23)18-6-4-3-5-7-18;/h3-11,15,19-20,22,24H,12-14H2,1-2H3;1H/t19?,20-,22?,24+;/m1./s1.
What are the key properties of 5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride?
5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride has a molecular weight of 394.95 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 69274069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).