[(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate

C26H26N2O2 — CID 101253380

IUPAC[(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2c1ccnc2ccccc12
InChIInChI=1S/C26H26N2O2/c1-2-18-17-28-15-13-20(18)16-24(30-26(29)19-8-4-3-5-9-19)25(28)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-25H,1,13,15-17H2/t18-,20-,24-,25-/m0/s1
InChIKeyGETSBVMNCWNBKO-IYNDAXALSA-N
MW398.51 g/mol
LogP5.03
Rot. Bonds4

About [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate

[(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate (PubChem CID 101253380) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate
PubChem CID101253380
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name[(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2c1ccnc2ccccc12
InChIInChI=1S/C26H26N2O2/c1-2-18-17-28-15-13-20(18)16-24(30-26(29)19-8-4-3-5-9-19)25(28)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-25H,1,13,15-17H2/t18-,20-,24-,25-/m0/s1
InChIKeyGETSBVMNCWNBKO-IYNDAXALSA-N
XLogP5.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,3S,5S,6R)-6-ethenyl-3-methoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline
CID 10957818
4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline
CID 101253378
(2S,3S,5S,6S)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-ol
CID 129460966
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanone
CID 11878701
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate
CID 5018597
(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
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate?
The IUPAC name of [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate (CID 101253380) is [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate is C=C[C@H]1CN2CC[C@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2c1ccnc2ccccc12.
What is the InChIKey of [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate?
The InChIKey is GETSBVMNCWNBKO-IYNDAXALSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-2-18-17-28-15-13-20(18)16-24(30-26(29)19-8-4-3-5-9-19)25(28)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-25H,1,13,15-17H2/t18-,20-,24-,25-/m0/s1.
What are the key properties of [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate?
[(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate has a molecular weight of 398.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate is sourced from PubChem (CID 101253380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).