N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide

C26H27N3O — CID 154719240

IUPACN-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
SMILESC=CC1CN2CCC1C[C@@H]2[C@@H](NC(=O)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C26H27N3O/c1-2-18-17-29-15-13-20(18)16-24(29)25(28-26(30)19-8-4-3-5-9-19)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-25H,1,13,15-17H2,(H,28,30)/t18?,20?,24-,25+/m1/s1
InChIKeyLUDJVVHYLPTLOW-ZKMALYERSA-N
MW397.52 g/mol
LogP4.60
Rot. Bonds5

About N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide

N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide (PubChem CID 154719240) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide.

Molecular Properties

Compound NameN-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
PubChem CID154719240
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC NameN-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
SMILESC=CC1CN2CCC1C[C@@H]2[C@@H](NC(=O)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C26H27N3O/c1-2-18-17-29-15-13-20(18)16-24(29)25(28-26(30)19-8-4-3-5-9-19)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-25H,1,13,15-17H2,(H,28,30)/t18?,20?,24-,25+/m1/s1
InChIKeyLUDJVVHYLPTLOW-ZKMALYERSA-N
XLogP4.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.60
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

N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 102256986
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-6-fluoropyridine-2-carboxamide
CID 134959549
4-chloro-N-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]pyridine-2-carboxamide
CID 102494355
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
(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
2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide
CID 68702720
(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

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide?
The IUPAC name of N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide (CID 154719240) is N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide.
What is the SMILES notation for N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide?
The canonical SMILES for N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide is C=CC1CN2CCC1C[C@@H]2[C@@H](NC(=O)c1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide?
The InChIKey is LUDJVVHYLPTLOW-ZKMALYERSA-N. The full InChI is InChI=1S/C26H27N3O/c1-2-18-17-29-15-13-20(18)16-24(29)25(28-26(30)19-8-4-3-5-9-19)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-25H,1,13,15-17H2,(H,28,30)/t18?,20?,24-,25+/m1/s1.
What are the key properties of N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide?
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide has a molecular weight of 397.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide is sourced from PubChem (CID 154719240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).