bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate

C44H44N8O6 — CID 66788137

IUPACbis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
SMILESCN1C2CCC1CC(Oc1ccc(-c3cccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6cccc(-c7ccc(OC8CC9CCC(C8)N9C)nn7)c56)c34)nn1)C2
InChIInChI=1S/C44H44N8O6/c1-51-25-9-10-26(51)20-29(19-25)55-39-15-13-33(47-49-39)31-5-3-7-35-43(31)37(23-45-35)57-41(53)17-18-42(54)58-38-24-46-36-8-4-6-32(44(36)38)34-14-16-40(50-48-34)56-30-21-27-11-12-28(22-30)52(27)2/h3-8,13-18,23-30,45-46H,9-12,19-22H2,1-2H3/b18-17+
InChIKeyFDWNTHFFAJRPCX-ISLYRVAYSA-N
MW780.89 g/mol
LogP6.64
Rot. Bonds10

About bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate

bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate (PubChem CID 66788137) has the molecular formula C44H44N8O6 and a molecular weight of 780.89 g/mol. Its IUPAC name is bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
PubChem CID66788137
Molecular FormulaC44H44N8O6
Molecular Weight780.89 g/mol
Exact Mass780.34
IUPAC Namebis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate
SMILESCN1C2CCC1CC(Oc1ccc(-c3cccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6cccc(-c7ccc(OC8CC9CCC(C8)N9C)nn7)c56)c34)nn1)C2
InChIInChI=1S/C44H44N8O6/c1-51-25-9-10-26(51)20-29(19-25)55-39-15-13-33(47-49-39)31-5-3-7-35-43(31)37(23-45-35)57-41(53)17-18-42(54)58-38-24-46-36-8-4-6-32(44(36)38)34-14-16-40(50-48-34)56-30-21-27-11-12-28(22-30)52(27)2/h3-8,13-18,23-30,45-46H,9-12,19-22H2,1-2H3/b18-17+
InChIKeyFDWNTHFFAJRPCX-ISLYRVAYSA-N
XLogP6.64
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 56.64
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-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The IUPAC name of bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate (CID 66788137) is bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate is CN1C2CCC1CC(Oc1ccc(-c3cccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6cccc(-c7ccc(OC8CC9CCC(C8)N9C)nn7)c56)c34)nn1)C2.
What is the InChIKey of bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
The InChIKey is FDWNTHFFAJRPCX-ISLYRVAYSA-N. The full InChI is InChI=1S/C44H44N8O6/c1-51-25-9-10-26(51)20-29(19-25)55-39-15-13-33(47-49-39)31-5-3-7-35-43(31)37(23-45-35)57-41(53)17-18-42(54)58-38-24-46-36-8-4-6-32(44(36)38)34-14-16-40(50-48-34)56-30-21-27-11-12-28(22-30)52(27)2/h3-8,13-18,23-30,45-46H,9-12,19-22H2,1-2H3/b18-17+.
What are the key properties of bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate?
bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate has a molecular weight of 780.89 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indol-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 66788137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).