bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate

C42H40N8O6 — CID 67070121

IUPACbis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c[nH]c2ccc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)cc12)Oc1c[nH]c2ccc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)cc12
InChIInChI=1S/C42H40N8O6/c51-41(55-35-21-43-33-3-1-27(19-29(33)35)31-5-7-39(47-45-31)53-37-23-49-15-11-25(37)12-16-49)9-10-42(52)56-36-22-44-34-4-2-28(20-30(34)36)32-6-8-40(48-46-32)54-38-24-50-17-13-26(38)14-18-50/h1-10,19-22,25-26,37-38,43-44H,11-18,23-24H2/b10-9+/t37-,38-/m0/s1
InChIKeyIPFBEAQRYVCNIC-XIQYNQRXSA-N
MW752.83 g/mol
LogP5.58
Rot. Bonds10

About bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate

bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate (PubChem CID 67070121) has the molecular formula C42H40N8O6 and a molecular weight of 752.83 g/mol. Its IUPAC name is bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
PubChem CID67070121
Molecular FormulaC42H40N8O6
Molecular Weight752.83 g/mol
Exact Mass752.31
IUPAC Namebis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c[nH]c2ccc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)cc12)Oc1c[nH]c2ccc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)cc12
InChIInChI=1S/C42H40N8O6/c51-41(55-35-21-43-33-3-1-27(19-29(33)35)31-5-7-39(47-45-31)53-37-23-49-15-11-25(37)12-16-49)9-10-42(52)56-36-22-44-34-4-2-28(20-30(34)36)32-6-8-40(48-46-32)54-38-24-50-17-13-26(38)14-18-50/h1-10,19-22,25-26,37-38,43-44H,11-18,23-24H2/b10-9+/t37-,38-/m0/s1
InChIKeyIPFBEAQRYVCNIC-XIQYNQRXSA-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[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The IUPAC name of bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate (CID 67070121) is bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1c[nH]c2ccc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)cc12)Oc1c[nH]c2ccc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)cc12.
What is the InChIKey of bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The InChIKey is IPFBEAQRYVCNIC-XIQYNQRXSA-N. The full InChI is InChI=1S/C42H40N8O6/c51-41(55-35-21-43-33-3-1-27(19-29(33)35)31-5-7-39(47-45-31)53-37-23-49-15-11-25(37)12-16-49)9-10-42(52)56-36-22-44-34-4-2-28(20-30(34)36)32-6-8-40(48-46-32)54-38-24-50-17-13-26(38)14-18-50/h1-10,19-22,25-26,37-38,43-44H,11-18,23-24H2/b10-9+/t37-,38-/m0/s1.
What are the key properties of bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
bis[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]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[5-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 67070121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).