(2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one

C28H29NO — CID 54156123

IUPAC(2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1[C@@H]2CCN([C@H](CCc3ccccc3)C2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO/c30-28-24-18-19-29(25(20-24)17-16-21-10-4-1-5-11-21)27(28)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-27H,16-20H2/t24-,25-,27-/m1/s1
InChIKeyOLEAYJZDWMJZMH-RGSZASNESA-N
MW395.55 g/mol
LogP5.48
Rot. Bonds6

About (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one

(2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 54156123) has the molecular formula C28H29NO and a molecular weight of 395.55 g/mol. Its IUPAC name is (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID54156123
Molecular FormulaC28H29NO
Molecular Weight395.55 g/mol
Exact Mass395.22
IUPAC Name(2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1[C@@H]2CCN([C@H](CCc3ccccc3)C2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO/c30-28-24-18-19-29(25(20-24)17-16-21-10-4-1-5-11-21)27(28)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-27H,16-20H2/t24-,25-,27-/m1/s1
InChIKeyOLEAYJZDWMJZMH-RGSZASNESA-N
XLogP5.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 54156123) is (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one is O=C1[C@@H]2CCN([C@H](CCc3ccccc3)C2)[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is OLEAYJZDWMJZMH-RGSZASNESA-N. The full InChI is InChI=1S/C28H29NO/c30-28-24-18-19-29(25(20-24)17-16-21-10-4-1-5-11-21)27(28)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-27H,16-20H2/t24-,25-,27-/m1/s1.
What are the key properties of (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one?
(2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 395.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R)-2-benzhydryl-6-(2-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 54156123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).