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

C24H26Cl2N2O2 — CID 44560496

IUPAC5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride
SMILESCOc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIInChI=1S/C24H25ClN2O2.ClH/c1-27-18-9-12-22(27)24(20(13-18)15-3-7-17(25)8-4-15)23-14-21(26-29-23)16-5-10-19(28-2)11-6-16;/h3-8,10-11,14,18,20,22,24H,9,12-13H2,1-2H3;1H/t18?,20-,22?,24+;/m1./s1
InChIKeyCURALKDCIXHBQR-JTDONDQYSA-N
MW445.39 g/mol
LogP6.16
Rot. Bonds4

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

5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride (PubChem CID 44560496) has the molecular formula C24H26Cl2N2O2 and a molecular weight of 445.39 g/mol. Its IUPAC name is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride
PubChem CID44560496
Molecular FormulaC24H26Cl2N2O2
Molecular Weight445.39 g/mol
Exact Mass444.14
IUPAC Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride
SMILESCOc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIInChI=1S/C24H25ClN2O2.ClH/c1-27-18-9-12-22(27)24(20(13-18)15-3-7-17(25)8-4-15)23-14-21(26-29-23)16-5-10-19(28-2)11-6-16;/h3-8,10-11,14,18,20,22,24H,9,12-13H2,1-2H3;1H/t18?,20-,22?,24+;/m1./s1
InChIKeyCURALKDCIXHBQR-JTDONDQYSA-N
XLogP6.16
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride (CID 44560496) is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride is COc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl.
What is the InChIKey of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride?
The InChIKey is CURALKDCIXHBQR-JTDONDQYSA-N. The full InChI is InChI=1S/C24H25ClN2O2.ClH/c1-27-18-9-12-22(27)24(20(13-18)15-3-7-17(25)8-4-15)23-14-21(26-29-23)16-5-10-19(28-2)11-6-16;/h3-8,10-11,14,18,20,22,24H,9,12-13H2,1-2H3;1H/t18?,20-,22?,24+;/m1./s1.
What are the key properties of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride?
5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride has a molecular weight of 445.39 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole;hydrochloride is sourced from PubChem (CID 44560496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).