[(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate

C33H36N2O2 — CID 70974487

IUPAC[(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate
SMILESCC[C@H]1CN[C@H]([C@H](OC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccnc3ccccc23)C[C@@H]1CC
InChIInChI=1S/C33H36N2O2/c1-3-24-21-31(35-22-25(24)4-2)33(29-18-19-34-30-13-9-8-12-28(29)30)37-32(36)20-23-14-16-27(17-15-23)26-10-6-5-7-11-26/h5-19,24-25,31,33,35H,3-4,20-22H2,1-2H3/t24-,25-,31-,33+/m0/s1
InChIKeyOXNFOSUZOIDJPU-AYSLAFOISA-N
MW492.66 g/mol
LogP7.14
Rot. Bonds8

About [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate

[(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate (PubChem CID 70974487) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate
PubChem CID70974487
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC Name[(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate
SMILESCC[C@H]1CN[C@H]([C@H](OC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccnc3ccccc23)C[C@@H]1CC
InChIInChI=1S/C33H36N2O2/c1-3-24-21-31(35-22-25(24)4-2)33(29-18-19-34-30-13-9-8-12-28(29)30)37-32(36)20-23-14-16-27(17-15-23)26-10-6-5-7-11-26/h5-19,24-25,31,33,35H,3-4,20-22H2,1-2H3/t24-,25-,31-,33+/m0/s1
InChIKeyOXNFOSUZOIDJPU-AYSLAFOISA-N
XLogP7.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate (CID 70974487) is [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate is CC[C@H]1CN[C@H]([C@H](OC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccnc3ccccc23)C[C@@H]1CC.
What is the InChIKey of [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is OXNFOSUZOIDJPU-AYSLAFOISA-N. The full InChI is InChI=1S/C33H36N2O2/c1-3-24-21-31(35-22-25(24)4-2)33(29-18-19-34-30-13-9-8-12-28(29)30)37-32(36)20-23-14-16-27(17-15-23)26-10-6-5-7-11-26/h5-19,24-25,31,33,35H,3-4,20-22H2,1-2H3/t24-,25-,31-,33+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate?
[(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 492.66 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 70974487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).