[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate

C60H63ClN4O4+2 — CID 142216890

IUPAC[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate
SMILESC=C[C@H]1C[NH2+][C@H]([C@H](OC(=O)Cc2ccccc2Cl)c2ccnc3c(-c4ccc(C(C(=O)O[C@@H](c5ccnc6ccccc56)[C@H]5C[C@H](CC)[C@@H](C=C)C[NH2+]5)c5ccccc5)cc4)cccc23)C[C@@H]1CC
InChIInChI=1S/C60H61ClN4O4/c1-5-38-33-53(64-36-40(38)7-3)58(68-55(66)35-45-19-12-14-23-51(45)61)50-30-32-63-57-46(21-16-22-48(50)57)42-25-27-44(28-26-42)56(43-17-10-9-11-18-43)60(67)69-59(54-34-39(6-2)41(8-4)37-65-54)49-29-31-62-52-24-15-13-20-47(49)52/h7-32,38-41,53-54,56,58-59,64-65H,3-6,33-37H2,1-2H3/p+2/t38-,39-,40-,41-,53-,54+,56?,58+,59-/m0/s1
InChIKeyZWRXTKAYAIWYSV-PYQVMVQCSA-P
MW939.64 g/mol
LogP10.68
Rot. Bonds16

About [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate

[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate (PubChem CID 142216890) has the molecular formula C60H63ClN4O4+2 and a molecular weight of 939.64 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate
PubChem CID142216890
Molecular FormulaC60H63ClN4O4+2
Molecular Weight939.64 g/mol
Exact Mass938.45
IUPAC Name[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate
SMILESC=C[C@H]1C[NH2+][C@H]([C@H](OC(=O)Cc2ccccc2Cl)c2ccnc3c(-c4ccc(C(C(=O)O[C@@H](c5ccnc6ccccc56)[C@H]5C[C@H](CC)[C@@H](C=C)C[NH2+]5)c5ccccc5)cc4)cccc23)C[C@@H]1CC
InChIInChI=1S/C60H61ClN4O4/c1-5-38-33-53(64-36-40(38)7-3)58(68-55(66)35-45-19-12-14-23-51(45)61)50-30-32-63-57-46(21-16-22-48(50)57)42-25-27-44(28-26-42)56(43-17-10-9-11-18-43)60(67)69-59(54-34-39(6-2)41(8-4)37-65-54)49-29-31-62-52-24-15-13-20-47(49)52/h7-32,38-41,53-54,56,58-59,64-65H,3-6,33-37H2,1-2H3/p+2/t38-,39-,40-,41-,53-,54+,56?,58+,59-/m0/s1
InChIKeyZWRXTKAYAIWYSV-PYQVMVQCSA-P
XLogP10.68
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.64
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate?
The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate (CID 142216890) is [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate?
The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate is C=C[C@H]1C[NH2+][C@H]([C@H](OC(=O)Cc2ccccc2Cl)c2ccnc3c(-c4ccc(C(C(=O)O[C@@H](c5ccnc6ccccc56)[C@H]5C[C@H](CC)[C@@H](C=C)C[NH2+]5)c5ccccc5)cc4)cccc23)C[C@@H]1CC.
What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate?
The InChIKey is ZWRXTKAYAIWYSV-PYQVMVQCSA-P. The full InChI is InChI=1S/C60H61ClN4O4/c1-5-38-33-53(64-36-40(38)7-3)58(68-55(66)35-45-19-12-14-23-51(45)61)50-30-32-63-57-46(21-16-22-48(50)57)42-25-27-44(28-26-42)56(43-17-10-9-11-18-43)60(67)69-59(54-34-39(6-2)41(8-4)37-65-54)49-29-31-62-52-24-15-13-20-47(49)52/h7-32,38-41,53-54,56,58-59,64-65H,3-6,33-37H2,1-2H3/p+2/t38-,39-,40-,41-,53-,54+,56?,58+,59-/m0/s1.
What are the key properties of [(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate?
[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate has a molecular weight of 939.64 g/mol, XLogP of 10.68, 16 rotatable bonds, 2 hydrogen bond donors, and 6 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] 2-[4-[4-[(R)-[2-(2-chlorophenyl)acetyl]oxy-[(2S,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]methyl]quinolin-8-yl]phenyl]-2-phenylacetate is sourced from PubChem (CID 142216890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).