tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C36H49FN8O3 — CID 168968757

IUPACtert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(c3ccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)cc3F)CC2)CC1
InChIInChI=1S/C36H49FN8O3/c1-36(2,3)48-35(47)45-20-16-41(17-21-45)24-26-10-12-43(13-11-26)31-9-8-27(22-29(31)37)25-42-14-18-44(19-15-42)32-23-30(39-40-34(32)38)28-6-4-5-7-33(28)46/h4-9,22-23,26,46H,10-21,24-25H2,1-3H3,(H2,38,40)
InChIKeyNTFANOLKEZJQHU-UHFFFAOYSA-N
MW660.84 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 168968757) has the molecular formula C36H49FN8O3 and a molecular weight of 660.84 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID168968757
Molecular FormulaC36H49FN8O3
Molecular Weight660.84 g/mol
Exact Mass660.39
IUPAC Nametert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(c3ccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)cc3F)CC2)CC1
InChIInChI=1S/C36H49FN8O3/c1-36(2,3)48-35(47)45-20-16-41(17-21-45)24-26-10-12-43(13-11-26)31-9-8-27(22-29(31)37)25-42-14-18-44(19-15-42)32-23-30(39-40-34(32)38)28-6-4-5-7-33(28)46/h4-9,22-23,26,46H,10-21,24-25H2,1-3H3,(H2,38,40)
InChIKeyNTFANOLKEZJQHU-UHFFFAOYSA-N
XLogP4.66
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.84
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 168968757) is tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(c3ccc(CN4CCN(c5cc(-c6ccccc6O)nnc5N)CC4)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is NTFANOLKEZJQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN8O3/c1-36(2,3)48-35(47)45-20-16-41(17-21-45)24-26-10-12-43(13-11-26)31-9-8-27(22-29(31)37)25-42-14-18-44(19-15-42)32-23-30(39-40-34(32)38)28-6-4-5-7-33(28)46/h4-9,22-23,26,46H,10-21,24-25H2,1-3H3,(H2,38,40).
What are the key properties of tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 660.84 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 168968757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).