[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate

C33H40N2O2 — CID 58697117

IUPAC[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
SMILESCC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](OC(=O)C(c1ccccc1)C1CCCCC1)c1ccnc2ccccc12
InChIInChI=1S/C33H40N2O2/c1-2-23-22-35-20-18-26(23)21-30(35)32(28-17-19-34-29-16-10-9-15-27(28)29)37-33(36)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3,5-6,9-12,15-17,19,23,25-26,30-32H,2,4,7-8,13-14,18,20-22H2,1H3/t23-,26+,30-,31?,32+/m0/s1
InChIKeyPPIPKWZMQRRPGT-JOWFDOJVSA-N
MW496.70 g/mol
LogP7.30
Rot. Bonds7

About [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate

[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate (PubChem CID 58697117) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate.

Molecular Properties

Compound Name[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
PubChem CID58697117
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
SMILESCC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](OC(=O)C(c1ccccc1)C1CCCCC1)c1ccnc2ccccc12
InChIInChI=1S/C33H40N2O2/c1-2-23-22-35-20-18-26(23)21-30(35)32(28-17-19-34-29-16-10-9-15-27(28)29)37-33(36)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3,5-6,9-12,15-17,19,23,25-26,30-32H,2,4,7-8,13-14,18,20-22H2,1H3/t23-,26+,30-,31?,32+/m0/s1
InChIKeyPPIPKWZMQRRPGT-JOWFDOJVSA-N
XLogP7.30
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
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-chlorobenzoate
CID 21048924
4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
CID 51036188
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,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
CID 58697089
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
CID 58697136
(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
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide
CID 21048944

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate?
The IUPAC name of [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate (CID 58697117) is [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate.
What is the SMILES notation for [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate?
The canonical SMILES for [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate is CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](OC(=O)C(c1ccccc1)C1CCCCC1)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate?
The InChIKey is PPIPKWZMQRRPGT-JOWFDOJVSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-2-23-22-35-20-18-26(23)21-30(35)32(28-17-19-34-29-16-10-9-15-27(28)29)37-33(36)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3,5-6,9-12,15-17,19,23,25-26,30-32H,2,4,7-8,13-14,18,20-22H2,1H3/t23-,26+,30-,31?,32+/m0/s1.
What are the key properties of [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate?
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate has a molecular weight of 496.70 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate is sourced from PubChem (CID 58697117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).