(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

C23H23N3O5 — CID 160521461

IUPAC(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESC(#Cc1ccc(O[C@H]2CN3CCC2CC3)nn1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H19N3O.C4H4O4/c1-2-4-15(5-3-1)6-7-17-8-9-19(21-20-17)23-18-14-22-12-10-16(18)11-13-22;5-3(6)1-2-4(7)8/h1-5,8-9,16,18H,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-;/m0./s1
InChIKeyQUICRFLMFHPXBX-GCQRLXCUSA-N
MW421.45 g/mol
LogP2.06
Rot. Bonds4

About (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 160521461) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID160521461
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESC(#Cc1ccc(O[C@H]2CN3CCC2CC3)nn1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H19N3O.C4H4O4/c1-2-4-15(5-3-1)6-7-17-8-9-19(21-20-17)23-18-14-22-12-10-16(18)11-13-22;5-3(6)1-2-4(7)8/h1-5,8-9,16,18H,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-;/m0./s1
InChIKeyQUICRFLMFHPXBX-GCQRLXCUSA-N
XLogP2.06
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 160521461) is (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is C(#Cc1ccc(O[C@H]2CN3CCC2CC3)nn1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is QUICRFLMFHPXBX-GCQRLXCUSA-N. The full InChI is InChI=1S/C19H19N3O.C4H4O4/c1-2-4-15(5-3-1)6-7-17-8-9-19(21-20-17)23-18-14-22-12-10-16(18)11-13-22;5-3(6)1-2-4(7)8/h1-5,8-9,16,18H,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 421.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 160521461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).