(3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane

C28H31N — CID 46878022

IUPAC(3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc([C@@H]2C[C@H]3CCC(C2c2ccccc2)N3CCc2ccccc2)cc1
InChIInChI=1S/C28H31N/c1-21-12-14-23(15-13-21)26-20-25-16-17-27(28(26)24-10-6-3-7-11-24)29(25)19-18-22-8-4-2-5-9-22/h2-15,25-28H,16-20H2,1H3/t25-,26+,27?,28?/m1/s1
InChIKeyVRZKLUWXHSBNPD-AUYMLDHPSA-N
MW381.56 g/mol
LogP6.34
Rot. Bonds5

About (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane

(3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 46878022) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane
PubChem CID46878022
Molecular FormulaC28H31N
Molecular Weight381.56 g/mol
Exact Mass381.25
IUPAC Name(3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc([C@@H]2C[C@H]3CCC(C2c2ccccc2)N3CCc2ccccc2)cc1
InChIInChI=1S/C28H31N/c1-21-12-14-23(15-13-21)26-20-25-16-17-27(28(26)24-10-6-3-7-11-24)29(25)19-18-22-8-4-2-5-9-22/h2-15,25-28H,16-20H2,1H3/t25-,26+,27?,28?/m1/s1
InChIKeyVRZKLUWXHSBNPD-AUYMLDHPSA-N
XLogP6.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane (CID 46878022) is (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane is Cc1ccc([C@@H]2C[C@H]3CCC(C2c2ccccc2)N3CCc2ccccc2)cc1.
What is the InChIKey of (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is VRZKLUWXHSBNPD-AUYMLDHPSA-N. The full InChI is InChI=1S/C28H31N/c1-21-12-14-23(15-13-21)26-20-25-16-17-27(28(26)24-10-6-3-7-11-24)29(25)19-18-22-8-4-2-5-9-22/h2-15,25-28H,16-20H2,1H3/t25-,26+,27?,28?/m1/s1.
What are the key properties of (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane?
(3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 381.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-(4-methylphenyl)-2-phenyl-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 46878022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).