(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride

C19H26Cl3N3 — CID 131871554

IUPAC(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1ccnc2ccccc12.Cl.Cl.Cl
InChIInChI=1S/C19H23N3.3ClH/c1-2-13-12-22-10-8-14(13)11-18(22)19(20)16-7-9-21-17-6-4-3-5-15(16)17;;;/h2-7,9,13-14,18-19H,1,8,10-12,20H2;3*1H/t13-,14-,18-,19-;;;/m0.../s1
InChIKeyUNDYEFVAUOWZRJ-IYQIIAOASA-N
MW402.80 g/mol
LogP4.40
Rot. Bonds3

About (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride

(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride (PubChem CID 131871554) has the molecular formula C19H26Cl3N3 and a molecular weight of 402.80 g/mol. Its IUPAC name is (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride.

Molecular Properties

Compound Name(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride
PubChem CID131871554
Molecular FormulaC19H26Cl3N3
Molecular Weight402.80 g/mol
Exact Mass401.12
IUPAC Name(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1ccnc2ccccc12.Cl.Cl.Cl
InChIInChI=1S/C19H23N3.3ClH/c1-2-13-12-22-10-8-14(13)11-18(22)19(20)16-7-9-21-17-6-4-3-5-15(16)17;;;/h2-7,9,13-14,18-19H,1,8,10-12,20H2;3*1H/t13-,14-,18-,19-;;;/m0.../s1
InChIKeyUNDYEFVAUOWZRJ-IYQIIAOASA-N
XLogP4.40
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 134838674
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 53391468
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;dihydrochloride
CID 18625690
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid
CID 159282421
4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline
CID 139247963
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] methanesulfonate
CID 11760494

Frequently Asked Questions

What is the IUPAC name of (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride?
The IUPAC name of (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride (CID 131871554) is (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride.
What is the SMILES notation for (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride?
The canonical SMILES for (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1ccnc2ccccc12.Cl.Cl.Cl.
What is the InChIKey of (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride?
The InChIKey is UNDYEFVAUOWZRJ-IYQIIAOASA-N. The full InChI is InChI=1S/C19H23N3.3ClH/c1-2-13-12-22-10-8-14(13)11-18(22)19(20)16-7-9-21-17-6-4-3-5-15(16)17;;;/h2-7,9,13-14,18-19H,1,8,10-12,20H2;3*1H/t13-,14-,18-,19-;;;/m0.../s1.
What are the key properties of (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride?
(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride has a molecular weight of 402.80 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride is sourced from PubChem (CID 131871554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).