[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate

C27H30ClN2O2- — CID 142216877

IUPAC[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate
SMILESCC[C@H]1C[N-][C@@H]([C@@H](OC(=O)Cc2ccccc2Cl)c2ccnc3ccccc23)C[C@@H]1CC
InChIInChI=1S/C27H30ClN2O2/c1-3-18-15-25(30-17-19(18)4-2)27(22-13-14-29-24-12-8-6-10-21(22)24)32-26(31)16-20-9-5-7-11-23(20)28/h5-14,18-19,25,27H,3-4,15-17H2,1-2H3/q-1/t18-,19-,25+,27-/m0/s1
InChIKeyOIXWTUBXDSHKCY-PQJUQTFQSA-N
MW450.00 g/mol
LogP6.91
Rot. Bonds7

About [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate

[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate (PubChem CID 142216877) has the molecular formula C27H30ClN2O2- and a molecular weight of 450.00 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate
PubChem CID142216877
Molecular FormulaC27H30ClN2O2-
Molecular Weight450.00 g/mol
Exact Mass449.20
IUPAC Name[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate
SMILESCC[C@H]1C[N-][C@@H]([C@@H](OC(=O)Cc2ccccc2Cl)c2ccnc3ccccc23)C[C@@H]1CC
InChIInChI=1S/C27H30ClN2O2/c1-3-18-15-25(30-17-19(18)4-2)27(22-13-14-29-24-12-8-6-10-21(22)24)32-26(31)16-20-9-5-7-11-23(20)28/h5-14,18-19,25,27H,3-4,15-17H2,1-2H3/q-1/t18-,19-,25+,27-/m0/s1
InChIKeyOIXWTUBXDSHKCY-PQJUQTFQSA-N
XLogP6.91
TPSA53.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate with MolForge

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Related Compounds

[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate
CID 21048924
4-[[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]methyl]quinoline
CID 142216900
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
CID 58697089
[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
CID 142216976
bis[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 134855537
bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 11445834
[(R)-[(3S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-3-yl]-quinolin-4-ylmethyl] anthracene-9-carboxylate;phosphonous acid
CID 70674378
[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate
CID 11990048
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
2-quinolin-4-ylpropanoic acid
CID 127018626
4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
CID 11263137

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate?
The IUPAC name of [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate (CID 142216877) is [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate?
The canonical SMILES for [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate is CC[C@H]1C[N-][C@@H]([C@@H](OC(=O)Cc2ccccc2Cl)c2ccnc3ccccc23)C[C@@H]1CC.
What is the InChIKey of [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate?
The InChIKey is OIXWTUBXDSHKCY-PQJUQTFQSA-N. The full InChI is InChI=1S/C27H30ClN2O2/c1-3-18-15-25(30-17-19(18)4-2)27(22-13-14-29-24-12-8-6-10-21(22)24)32-26(31)16-20-9-5-7-11-23(20)28/h5-14,18-19,25,27H,3-4,15-17H2,1-2H3/q-1/t18-,19-,25+,27-/m0/s1.
What are the key properties of [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate?
[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate has a molecular weight of 450.00 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 142216877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).