N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide

C31H37N3O — CID 58697124

IUPACN-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide
SMILESCC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccnc2ccccc12
InChIInChI=1S/C31H37N3O/c1-2-22-21-34-19-15-23(22)20-28(34)29(26-14-18-32-27-13-7-6-12-25(26)27)33-30(35)31(16-8-9-17-31)24-10-4-3-5-11-24/h3-7,10-14,18,22-23,28-29H,2,8-9,15-17,19-21H2,1H3,(H,33,35)/t22-,23+,28+,29+/m0/s1
InChIKeyPYPFHKHEFBMWTG-ZDTKOLBUSA-N
MW467.66 g/mol
LogP6.02
Rot. Bonds6

About N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide

N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide (PubChem CID 58697124) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide
PubChem CID58697124
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC NameN-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide
SMILESCC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccnc2ccccc12
InChIInChI=1S/C31H37N3O/c1-2-22-21-34-19-15-23(22)20-28(34)29(26-14-18-32-27-13-7-6-12-25(26)27)33-30(35)31(16-8-9-17-31)24-10-4-3-5-11-24/h3-7,10-14,18,22-23,28-29H,2,8-9,15-17,19-21H2,1H3,(H,33,35)/t22-,23+,28+,29+/m0/s1
InChIKeyPYPFHKHEFBMWTG-ZDTKOLBUSA-N
XLogP6.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide
CID 21048944
2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide
CID 58697141
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 6914728
(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;dihydrochloride
CID 138319522
N-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 90854834
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
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-cyclohexyl-2-phenylacetate
CID 58697117
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

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide?
The IUPAC name of N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide (CID 58697124) is N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide is CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccnc2ccccc12.
What is the InChIKey of N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide?
The InChIKey is PYPFHKHEFBMWTG-ZDTKOLBUSA-N. The full InChI is InChI=1S/C31H37N3O/c1-2-22-21-34-19-15-23(22)20-28(34)29(26-14-18-32-27-13-7-6-12-25(26)27)33-30(35)31(16-8-9-17-31)24-10-4-3-5-11-24/h3-7,10-14,18,22-23,28-29H,2,8-9,15-17,19-21H2,1H3,(H,33,35)/t22-,23+,28+,29+/m0/s1.
What are the key properties of N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide?
N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 58697124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).