[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate

C33H32N2O3 — CID 58697136

IUPAC[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
SMILESCC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)C1c2ccccc2Oc2ccccc21)c1ccnc2ccccc12
InChIInChI=1S/C33H32N2O3/c1-2-21-20-35-18-16-22(21)19-28(35)32(24-15-17-34-27-12-6-3-9-23(24)27)38-33(36)31-25-10-4-7-13-29(25)37-30-14-8-5-11-26(30)31/h3-15,17,21-22,28,31-32H,2,16,18-20H2,1H3/t21-,22+,28+,32-/m0/s1
InChIKeyPJXNMXZAMMLQQC-WQEJXIAYSA-N
MW504.63 g/mol
LogP6.88
Rot. Bonds5

About [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate

[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate (PubChem CID 58697136) has the molecular formula C33H32N2O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
PubChem CID58697136
Molecular FormulaC33H32N2O3
Molecular Weight504.63 g/mol
Exact Mass504.24
IUPAC Name[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
SMILESCC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)C1c2ccccc2Oc2ccccc21)c1ccnc2ccccc12
InChIInChI=1S/C33H32N2O3/c1-2-21-20-35-18-16-22(21)19-28(35)32(24-15-17-34-27-12-6-3-9-23(24)27)38-33(36)31-25-10-4-7-13-29(25)37-30-14-8-5-11-26(30)31/h3-15,17,21-22,28,31-32H,2,16,18-20H2,1H3/t21-,22+,28+,32-/m0/s1
InChIKeyPJXNMXZAMMLQQC-WQEJXIAYSA-N
XLogP6.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
[(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
[(S)-[(2R,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
CID 142216976
4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
CID 51036188
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
CID 58697089
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
CID 58697117
2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one
CID 102215392
(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 682015
(S)-[(2R,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 134840087
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 6914728

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate (CID 58697136) is [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate is CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)C1c2ccccc2Oc2ccccc21)c1ccnc2ccccc12.
What is the InChIKey of [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate?
The InChIKey is PJXNMXZAMMLQQC-WQEJXIAYSA-N. The full InChI is InChI=1S/C33H32N2O3/c1-2-21-20-35-18-16-22(21)19-28(35)32(24-15-17-34-27-12-6-3-9-23(24)27)38-33(36)31-25-10-4-7-13-29(25)37-30-14-8-5-11-26(30)31/h3-15,17,21-22,28,31-32H,2,16,18-20H2,1H3/t21-,22+,28+,32-/m0/s1.
What are the key properties of [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate?
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 58697136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).