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

C23H26ClN3O — CID 69273957

IUPAC2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccc([C@H]2CC3CCC(C2c2nnc(-c4ccccc4)o2)N3C)cc1.Cl
InChIInChI=1S/C23H25N3O.ClH/c1-15-8-10-16(11-9-15)19-14-18-12-13-20(26(18)2)21(19)23-25-24-22(27-23)17-6-4-3-5-7-17;/h3-11,18-21H,12-14H2,1-2H3;1H/t18?,19-,20?,21?;/m1./s1
InChIKeyRRWSKQIGRFZEAC-YYZGSPCZSA-N
MW395.93 g/mol
LogP5.20
Rot. Bonds3

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

2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride (PubChem CID 69273957) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride
PubChem CID69273957
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccc([C@H]2CC3CCC(C2c2nnc(-c4ccccc4)o2)N3C)cc1.Cl
InChIInChI=1S/C23H25N3O.ClH/c1-15-8-10-16(11-9-15)19-14-18-12-13-20(26(18)2)21(19)23-25-24-22(27-23)17-6-4-3-5-7-17;/h3-11,18-21H,12-14H2,1-2H3;1H/t18?,19-,20?,21?;/m1./s1
InChIKeyRRWSKQIGRFZEAC-YYZGSPCZSA-N
XLogP5.20
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride (CID 69273957) is 2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride is Cc1ccc([C@H]2CC3CCC(C2c2nnc(-c4ccccc4)o2)N3C)cc1.Cl.
What is the InChIKey of 2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride?
The InChIKey is RRWSKQIGRFZEAC-YYZGSPCZSA-N. The full InChI is InChI=1S/C23H25N3O.ClH/c1-15-8-10-16(11-9-15)19-14-18-12-13-20(26(18)2)21(19)23-25-24-22(27-23)17-6-4-3-5-7-17;/h3-11,18-21H,12-14H2,1-2H3;1H/t18?,19-,20?,21?;/m1./s1.
What are the key properties of 2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride?
2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 69273957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).