[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate

C28H33NO2 — CID 25266100

IUPAC[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1CC2(N3CCCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2
InChIInChI=1S/C28H33NO2/c1-2-26(30)31-25-20-28(29-16-10-5-11-17-29)18-23(21-12-6-3-7-13-21)27(25)24(19-28)22-14-8-4-9-15-22/h2-4,6-9,12-15,23-25,27H,1,5,10-11,16-20H2/t23-,24-,25-,27?,28?/m0/s1
InChIKeyXINNVJJSEUEEQF-FWBDZRFYSA-N
MW415.58 g/mol
LogP5.69
Rot. Bonds5

About [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate

[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate (PubChem CID 25266100) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate.

Molecular Properties

Compound Name[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate
PubChem CID25266100
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1CC2(N3CCCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2
InChIInChI=1S/C28H33NO2/c1-2-26(30)31-25-20-28(29-16-10-5-11-17-29)18-23(21-12-6-3-7-13-21)27(25)24(19-28)22-14-8-4-9-15-22/h2-4,6-9,12-15,23-25,27H,1,5,10-11,16-20H2/t23-,24-,25-,27?,28?/m0/s1
InChIKeyXINNVJJSEUEEQF-FWBDZRFYSA-N
XLogP5.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate?
The IUPAC name of [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate (CID 25266100) is [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate.
What is the SMILES notation for [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate?
The canonical SMILES for [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate is C=CC(=O)O[C@H]1CC2(N3CCCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2.
What is the InChIKey of [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate?
The InChIKey is XINNVJJSEUEEQF-FWBDZRFYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-2-26(30)31-25-20-28(29-16-10-5-11-17-29)18-23(21-12-6-3-7-13-21)27(25)24(19-28)22-14-8-4-9-15-22/h2-4,6-9,12-15,23-25,27H,1,5,10-11,16-20H2/t23-,24-,25-,27?,28?/m0/s1.
What are the key properties of [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate?
[(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate has a molecular weight of 415.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl] prop-2-enoate is sourced from PubChem (CID 25266100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).