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

C26H31ClN2O2 — CID 44560598

IUPAC4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
SMILESCOc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1.Cl
InChIInChI=1S/C26H30N2O2.ClH/c1-16-5-7-18(8-6-16)22-15-20-11-14-23(28(20)3)25(22)26-24(17(2)27-30-26)19-9-12-21(29-4)13-10-19;/h5-10,12-13,20,22-23,25H,11,14-15H2,1-4H3;1H/t20?,22-,23?,25+;/m1./s1
InChIKeyRBLJKXZFEKSSRK-AEPIDVSQSA-N
MW439.00 g/mol
LogP6.12
Rot. Bonds4

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

4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride (PubChem CID 44560598) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
PubChem CID44560598
Molecular FormulaC26H31ClN2O2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC Name4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
SMILESCOc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1.Cl
InChIInChI=1S/C26H30N2O2.ClH/c1-16-5-7-18(8-6-16)22-15-20-11-14-23(28(20)3)25(22)26-24(17(2)27-30-26)19-9-12-21(29-4)13-10-19;/h5-10,12-13,20,22-23,25H,11,14-15H2,1-4H3;1H/t20?,22-,23?,25+;/m1./s1
InChIKeyRBLJKXZFEKSSRK-AEPIDVSQSA-N
XLogP6.12
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
The IUPAC name of 4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride (CID 44560598) is 4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride is COc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1.Cl.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
The InChIKey is RBLJKXZFEKSSRK-AEPIDVSQSA-N. The full InChI is InChI=1S/C26H30N2O2.ClH/c1-16-5-7-18(8-6-16)22-15-20-11-14-23(28(20)3)25(22)26-24(17(2)27-30-26)19-9-12-21(29-4)13-10-19;/h5-10,12-13,20,22-23,25H,11,14-15H2,1-4H3;1H/t20?,22-,23?,25+;/m1./s1.
What are the key properties of 4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride has a molecular weight of 439.00 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 44560598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).