bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate

C42H40N8O6 — CID 67070088

IUPACbis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)nn3)c12)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)nn3)c12
InChIInChI=1S/C42H40N8O6/c51-39(55-33-21-43-31-5-1-3-27(41(31)33)29-7-9-37(47-45-29)53-35-23-49-17-13-25(35)14-18-49)11-12-40(52)56-34-22-44-32-6-2-4-28(42(32)34)30-8-10-38(48-46-30)54-36-24-50-19-15-26(36)16-20-50/h1-12,21-22,25-26,35-36,43-44H,13-20,23-24H2/b12-11+
InChIKeyKGDKOHRLYZNTQN-VAWYXSNFSA-N
MW752.83 g/mol
LogP5.58
Rot. Bonds10

About bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate

bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate (PubChem CID 67070088) has the molecular formula C42H40N8O6 and a molecular weight of 752.83 g/mol. Its IUPAC name is bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
PubChem CID67070088
Molecular FormulaC42H40N8O6
Molecular Weight752.83 g/mol
Exact Mass752.31
IUPAC Namebis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)nn3)c12)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)nn3)c12
InChIInChI=1S/C42H40N8O6/c51-39(55-33-21-43-31-5-1-3-27(41(31)33)29-7-9-37(47-45-29)53-35-23-49-17-13-25(35)14-18-49)11-12-40(52)56-34-22-44-32-6-2-4-28(42(32)34)30-8-10-38(48-46-30)54-36-24-50-19-15-26(36)16-20-50/h1-12,21-22,25-26,35-36,43-44H,13-20,23-24H2/b12-11+
InChIKeyKGDKOHRLYZNTQN-VAWYXSNFSA-N
XLogP5.58
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The IUPAC name of bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate (CID 67070088) is bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)nn3)c12)Oc1c[nH]c2cccc(-c3ccc(OC4CN5CCC4CC5)nn3)c12.
What is the InChIKey of bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The InChIKey is KGDKOHRLYZNTQN-VAWYXSNFSA-N. The full InChI is InChI=1S/C42H40N8O6/c51-39(55-33-21-43-31-5-1-3-27(41(31)33)29-7-9-37(47-45-29)53-35-23-49-17-13-25(35)14-18-49)11-12-40(52)56-34-22-44-32-6-2-4-28(42(32)34)30-8-10-38(48-46-30)54-36-24-50-19-15-26(36)16-20-50/h1-12,21-22,25-26,35-36,43-44H,13-20,23-24H2/b12-11+.
What are the key properties of bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate has a molecular weight of 752.83 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[6-(1-azabicyclo[2.2.2]octan-3-yloxy)pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 67070088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).