4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline

C20H21N3S — CID 139247963

IUPAC4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline
SMILESC=CC1CN2CCC1C[C@@H]2[C@H](N=C=S)c1ccnc2ccccc12
InChIInChI=1S/C20H21N3S/c1-2-14-12-23-10-8-15(14)11-19(23)20(22-13-24)17-7-9-21-18-6-4-3-5-16(17)18/h2-7,9,14-15,19-20H,1,8,10-12H2/t14?,15?,19-,20-/m1/s1
InChIKeyFDLSXPJDCINANZ-UHHKXXHQSA-N
MW335.48 g/mol
LogP4.28
Rot. Bonds4

About 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline

4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline (PubChem CID 139247963) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline.

Molecular Properties

Compound Name4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline
PubChem CID139247963
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline
SMILESC=CC1CN2CCC1C[C@@H]2[C@H](N=C=S)c1ccnc2ccccc12
InChIInChI=1S/C20H21N3S/c1-2-14-12-23-10-8-15(14)11-19(23)20(22-13-24)17-7-9-21-18-6-4-3-5-16(17)18/h2-7,9,14-15,19-20H,1,8,10-12H2/t14?,15?,19-,20-/m1/s1
InChIKeyFDLSXPJDCINANZ-UHHKXXHQSA-N
XLogP4.28
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline with MolForge

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Related Compounds

(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
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282
(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;dihydrochloride
CID 18625690
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954
(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine;trihydrochloride
CID 131871554
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid
CID 159282421
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline?
The IUPAC name of 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline (CID 139247963) is 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline.
What is the SMILES notation for 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline?
The canonical SMILES for 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline is C=CC1CN2CCC1C[C@@H]2[C@H](N=C=S)c1ccnc2ccccc12.
What is the InChIKey of 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline?
The InChIKey is FDLSXPJDCINANZ-UHHKXXHQSA-N. The full InChI is InChI=1S/C20H21N3S/c1-2-14-12-23-10-8-15(14)11-19(23)20(22-13-24)17-7-9-21-18-6-4-3-5-16(17)18/h2-7,9,14-15,19-20H,1,8,10-12H2/t14?,15?,19-,20-/m1/s1.
What are the key properties of 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline?
4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline has a molecular weight of 335.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-isothiocyanatomethyl]quinoline is sourced from PubChem (CID 139247963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).