[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate

C33H34N2O3 — CID 142216976

IUPAC[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
SMILESCC[C@H]1CN[C@@H]([C@@H](OC(=O)C2c3ccccc3Oc3ccccc32)c2ccnc3ccccc23)C[C@@H]1CC
InChIInChI=1S/C33H34N2O3/c1-3-21-19-28(35-20-22(21)4-2)32(24-17-18-34-27-14-8-5-11-23(24)27)38-33(36)31-25-12-6-9-15-29(25)37-30-16-10-7-13-26(30)31/h5-18,21-22,28,31-32,35H,3-4,19-20H2,1-2H3/t21-,22-,28+,32-/m0/s1
InChIKeyFOTFOXKUYXXJHX-KOXSIKODSA-N
MW506.65 g/mol
LogP7.17
Rot. Bonds6

About [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate

[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate (PubChem CID 142216976) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
PubChem CID142216976
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
SMILESCC[C@H]1CN[C@@H]([C@@H](OC(=O)C2c3ccccc3Oc3ccccc32)c2ccnc3ccccc23)C[C@@H]1CC
InChIInChI=1S/C33H34N2O3/c1-3-21-19-28(35-20-22(21)4-2)32(24-17-18-34-27-14-8-5-11-23(24)27)38-33(36)31-25-12-6-9-15-29(25)37-30-16-10-7-13-26(30)31/h5-18,21-22,28,31-32,35H,3-4,19-20H2,1-2H3/t21-,22-,28+,32-/m0/s1
InChIKeyFOTFOXKUYXXJHX-KOXSIKODSA-N
XLogP7.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate with MolForge

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Related Compounds

[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
CID 58697136
ethane;[(5-ethylpiperidin-2-yl)-quinolin-4-ylmethyl] 3-methyl-2-[(Z)-prop-1-enyl]-1H-indene-1-carboxylate
CID 142216956
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
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
[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-1-id-2-yl]-quinolin-4-ylmethyl] 2-(2-chlorophenyl)acetate
CID 142216877
[(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-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
CID 51036188
ethane;[(5-ethenylpiperidin-2-yl)-quinolin-4-ylmethyl] N-phenylcarbamate
CID 142216914
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
CID 58697117
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
CID 58697089
methyl (2S)-2-amino-2-quinolin-4-ylacetate;hydrochloride
CID 171217015

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate (CID 142216976) is [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate is CC[C@H]1CN[C@@H]([C@@H](OC(=O)C2c3ccccc3Oc3ccccc32)c2ccnc3ccccc23)C[C@@H]1CC.
What is the InChIKey of [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate?
The InChIKey is FOTFOXKUYXXJHX-KOXSIKODSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-3-21-19-28(35-20-22(21)4-2)32(24-17-18-34-27-14-8-5-11-23(24)27)38-33(36)31-25-12-6-9-15-29(25)37-30-16-10-7-13-26(30)31/h5-18,21-22,28,31-32,35H,3-4,19-20H2,1-2H3/t21-,22-,28+,32-/m0/s1.
What are the key properties of [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate?
[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 142216976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).