[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate

C26H25N3O4 — CID 45488825

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccnc2ccccc12
InChIInChI=1S/C26H25N3O4/c1-2-17-16-28-13-11-18(17)15-24(28)25(22-10-12-27-23-9-4-3-8-21(22)23)33-26(30)19-6-5-7-20(14-19)29(31)32/h2-10,12,14,17-18,24-25H,1,11,13,15-16H2/t17-,18-,24-,25+/m0/s1
InChIKeyKVXGKUNKACPFJE-AMIJONBRSA-N
MW443.50 g/mol
LogP4.94
Rot. Bonds6

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate (PubChem CID 45488825) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate
PubChem CID45488825
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccnc2ccccc12
InChIInChI=1S/C26H25N3O4/c1-2-17-16-28-13-11-18(17)15-24(28)25(22-10-12-27-23-9-4-3-8-21(22)23)33-26(30)19-6-5-7-20(14-19)29(31)32/h2-10,12,14,17-18,24-25H,1,11,13,15-16H2/t17-,18-,24-,25+/m0/s1
InChIKeyKVXGKUNKACPFJE-AMIJONBRSA-N
XLogP4.94
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(R)-Quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl acetate
CID 16663534
[(S)-4-quinolyl-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methyl] 4-methoxybenzoate
CID 473624
Cinchonan-9-yl cyclopropanecarboxylate hydrochloride
CID 2829152
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-phenylacetate
CID 45488440
Isoquinolylphenylmethyl 3-nitrobenzoate
CID 4592412
(9S)-cinchonan-9-yl 4-methoxybenzoate
CID 6610913
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate
CID 10948504
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
CID 11891365
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate
CID 11921401
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
CID 11921403
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate
CID 11921405

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate (CID 45488825) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate?
The InChIKey is KVXGKUNKACPFJE-AMIJONBRSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-2-17-16-28-13-11-18(17)15-24(28)25(22-10-12-27-23-9-4-3-8-21(22)23)33-26(30)19-6-5-7-20(14-19)29(31)32/h2-10,12,14,17-18,24-25H,1,11,13,15-16H2/t17-,18-,24-,25+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate has a molecular weight of 443.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 3-nitrobenzoate is sourced from PubChem (CID 45488825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).