3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid

C23H24N4O5 — CID 67070112

IUPAC3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(-c3ccc(O[C@@H]4CN5CCC4CC5)nn3)c[nH]c2c1
InChIInChI=1S/C19H20N4O.C4H4O4/c1-2-4-16-14(3-1)15(11-20-16)17-5-6-19(22-21-17)24-18-12-23-9-7-13(18)8-10-23;5-3(6)1-2-4(7)8/h1-6,11,13,18,20H,7-10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-;/m1./s1
InChIKeyQPJQLJUKCLAPBF-GBSOSOQXSA-N
MW436.47 g/mol
LogP2.81
Rot. Bonds5

About 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid

3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid (PubChem CID 67070112) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid
PubChem CID67070112
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(-c3ccc(O[C@@H]4CN5CCC4CC5)nn3)c[nH]c2c1
InChIInChI=1S/C19H20N4O.C4H4O4/c1-2-4-16-14(3-1)15(11-20-16)17-5-6-19(22-21-17)24-18-12-23-9-7-13(18)8-10-23;5-3(6)1-2-4(7)8/h1-6,11,13,18,20H,7-10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-;/m1./s1
InChIKeyQPJQLJUKCLAPBF-GBSOSOQXSA-N
XLogP2.81
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
CID 67070088
(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 160521461
(E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole
CID 162339514
3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole
CID 11255616
5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole
CID 11472679
3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 11500479
(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 24776034
3-[6-[2-fluoro-5-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 68811132
(3R)-3-pyridazin-3-yloxy-1-azabicyclo[2.2.2]octane
CID 141162884
1H-indol-3-yl-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100626807
6-(1H-indol-3-yl)-1,2,4-triazine-3-carboxylic acid
CID 82388103
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid?
The IUPAC name of 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid (CID 67070112) is 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid?
The canonical SMILES for 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc2c(-c3ccc(O[C@@H]4CN5CCC4CC5)nn3)c[nH]c2c1.
What is the InChIKey of 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid?
The InChIKey is QPJQLJUKCLAPBF-GBSOSOQXSA-N. The full InChI is InChI=1S/C19H20N4O.C4H4O4/c1-2-4-16-14(3-1)15(11-20-16)17-5-6-19(22-21-17)24-18-12-23-9-7-13(18)8-10-23;5-3(6)1-2-4(7)8/h1-6,11,13,18,20H,7-10,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-;/m1./s1.
What are the key properties of 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid?
3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid has a molecular weight of 436.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indole;(E)-but-2-enedioic acid is sourced from PubChem (CID 67070112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).