[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate

C28H32N2O2 — CID 89154046

IUPAC[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate
SMILESC=C[C@H]1CN[C@@H]([C@@H](OC(=O)CCc2ccccc2)c2ccnc3ccccc23)C[C@@H]1CC
InChIInChI=1S/C28H32N2O2/c1-3-21-18-26(30-19-22(21)4-2)28(24-16-17-29-25-13-9-8-12-23(24)25)32-27(31)15-14-20-10-6-5-7-11-20/h4-13,16-17,21-22,26,28,30H,2-3,14-15,18-19H2,1H3/t21-,22-,26+,28-/m0/s1
InChIKeyCYTGOHNLAPUGBL-SPXQGQSESA-N
MW428.58 g/mol
LogP5.64
Rot. Bonds8

About [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate

[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate (PubChem CID 89154046) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate
PubChem CID89154046
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate
SMILESC=C[C@H]1CN[C@@H]([C@@H](OC(=O)CCc2ccccc2)c2ccnc3ccccc23)C[C@@H]1CC
InChIInChI=1S/C28H32N2O2/c1-3-21-18-26(30-19-22(21)4-2)28(24-16-17-29-25-13-9-8-12-23(24)25)32-27(31)15-14-20-10-6-5-7-11-20/h4-13,16-17,21-22,26,28,30H,2-3,14-15,18-19H2,1H3/t21-,22-,26+,28-/m0/s1
InChIKeyCYTGOHNLAPUGBL-SPXQGQSESA-N
XLogP5.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate?
The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate (CID 89154046) is [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate?
The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate is C=C[C@H]1CN[C@@H]([C@@H](OC(=O)CCc2ccccc2)c2ccnc3ccccc23)C[C@@H]1CC.
What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate?
The InChIKey is CYTGOHNLAPUGBL-SPXQGQSESA-N. The full InChI is InChI=1S/C28H32N2O2/c1-3-21-18-26(30-19-22(21)4-2)28(24-16-17-29-25-13-9-8-12-23(24)25)32-27(31)15-14-20-10-6-5-7-11-20/h4-13,16-17,21-22,26,28,30H,2-3,14-15,18-19H2,1H3/t21-,22-,26+,28-/m0/s1.
What are the key properties of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate?
[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate has a molecular weight of 428.58 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate is sourced from PubChem (CID 89154046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).