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

C25H28Cl2N2O2 — CID 44560505

IUPAC5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride
SMILESCOc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1.Cl
InChIInChI=1S/C25H27ClN2O2.ClH/c1-15-23(17-6-11-20(29-3)12-7-17)25(30-27-15)24-21(16-4-8-18(26)9-5-16)14-19-10-13-22(24)28(19)2;/h4-9,11-12,19,21-22,24H,10,13-14H2,1-3H3;1H/t19?,21-,22?,24+;/m1./s1
InChIKeyOPHKAGKHRDCCTP-DPYJAVKESA-N
MW459.42 g/mol
LogP6.47
Rot. Bonds4

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

5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride (PubChem CID 44560505) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride
PubChem CID44560505
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride
SMILESCOc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1.Cl
InChIInChI=1S/C25H27ClN2O2.ClH/c1-15-23(17-6-11-20(29-3)12-7-17)25(30-27-15)24-21(16-4-8-18(26)9-5-16)14-19-10-13-22(24)28(19)2;/h4-9,11-12,19,21-22,24H,10,13-14H2,1-3H3;1H/t19?,21-,22?,24+;/m1./s1
InChIKeyOPHKAGKHRDCCTP-DPYJAVKESA-N
XLogP6.47
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 44325889
CID 44325889
CID 11474847
CID 11474847
CID 22896763
CID 22896763
CID 44295770
CID 44295770
CID 44560433
CID 44560433
CID 44560437
CID 44560437
CID 44560496
CID 44560496
CID 11463970
CID 11463970
CID 22896725
CID 22896725

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]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride (CID 44560505) is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-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]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride is COc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1.Cl.
What is the InChIKey of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride?
The InChIKey is OPHKAGKHRDCCTP-DPYJAVKESA-N. The full InChI is InChI=1S/C25H27ClN2O2.ClH/c1-15-23(17-6-11-20(29-3)12-7-17)25(30-27-15)24-21(16-4-8-18(26)9-5-16)14-19-10-13-22(24)28(19)2;/h4-9,11-12,19,21-22,24H,10,13-14H2,1-3H3;1H/t19?,21-,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]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride?
5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride has a molecular weight of 459.42 g/mol, XLogP of 6.47, 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]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 44560505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).