(1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol

C27H31N3O — CID 71697038

IUPAC(1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@](O)(CNCc1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C27H31N3O/c1-2-21-18-30-15-13-22(21)16-26(30)27(31,19-28-17-20-8-4-3-5-9-20)24-12-14-29-25-11-7-6-10-23(24)25/h2-12,14,21-22,26,28,31H,1,13,15-19H2/t21-,22-,26+,27+/m0/s1
InChIKeyIORYDTYTVBEJSX-DOQQYFFYSA-N
MW413.57 g/mol
LogP4.11
Rot. Bonds7

About (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol

(1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol (PubChem CID 71697038) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol.

Molecular Properties

Compound Name(1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol
PubChem CID71697038
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name(1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@](O)(CNCc1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C27H31N3O/c1-2-21-18-30-15-13-22(21)16-26(30)27(31,19-28-17-20-8-4-3-5-9-20)24-12-14-29-25-11-7-6-10-23(24)25/h2-12,14,21-22,26,28,31H,1,13,15-19H2/t21-,22-,26+,27+/m0/s1
InChIKeyIORYDTYTVBEJSX-DOQQYFFYSA-N
XLogP4.11
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol with MolForge

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Related Compounds

1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethane-1,2-diol
CID 78152171
N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide
CID 71697037
1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol
CID 78152172
2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol
CID 78152173
(2S,3S,5S,6S)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-ol
CID 129460966
[(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane
CID 71696955
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
3-(benzylamino)-4-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
CID 132607981
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282
[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanone
CID 11878701

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol?
The IUPAC name of (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol (CID 71697038) is (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol.
What is the SMILES notation for (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol?
The canonical SMILES for (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@](O)(CNCc1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol?
The InChIKey is IORYDTYTVBEJSX-DOQQYFFYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-2-21-18-30-15-13-22(21)16-26(30)27(31,19-28-17-20-8-4-3-5-9-20)24-12-14-29-25-11-7-6-10-23(24)25/h2-12,14,21-22,26,28,31H,1,13,15-19H2/t21-,22-,26+,27+/m0/s1.
What are the key properties of (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol?
(1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol has a molecular weight of 413.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol is sourced from PubChem (CID 71697038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).