[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate

C28H33N2O2+ — CID 142216894

IUPAC[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate
SMILESC=C[C@H]1C[NH2+][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/p+1/t21-,22-,26+,28-/m0/s1
InChIKeyCYTGOHNLAPUGBL-SPXQGQSESA-O
MW429.58 g/mol
LogP4.62
Rot. Bonds8

About [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate

[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate (PubChem CID 142216894) has the molecular formula C28H33N2O2+ and a molecular weight of 429.58 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate
PubChem CID142216894
Molecular FormulaC28H33N2O2+
Molecular Weight429.58 g/mol
Exact Mass429.25
IUPAC Name[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate
SMILESC=C[C@H]1C[NH2+][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/p+1/t21-,22-,26+,28-/m0/s1
InChIKeyCYTGOHNLAPUGBL-SPXQGQSESA-O
XLogP4.62
TPSA55.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-Quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl acetate
CID 16663534
Cinchonan-9-yl cyclopropanecarboxylate hydrochloride
CID 2829152
1-(Naphthalen-2-ylamino)-1-oxopropan-2-yl 2-(pyridin-3-yl)quinoline-4-carboxylate
CID 4331428
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate
CID 45488440
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508
(3,3-Dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate
CID 2401604
(3,3-Dimethyl-2-oxobutyl) 2-pyridin-4-ylquinoline-4-carboxylate
CID 2435952
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate
CID 10948504
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
CID 11891365
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate
CID 11921401
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
CID 11921403

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate?
The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate (CID 142216894) is [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate?
The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate is C=C[C@H]1C[NH2+][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-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate?
The InChIKey is CYTGOHNLAPUGBL-SPXQGQSESA-O. 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/p+1/t21-,22-,26+,28-/m0/s1.
What are the key properties of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate?
[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate has a molecular weight of 429.58 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate is sourced from PubChem (CID 142216894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).