tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate

C29H40ClN7O4 — CID 139530933

IUPACtert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CC(Oc3cc(N4C5CCC4CN(c4cc(Cl)nnc4N)C5)ccn3)C2)CC1
InChIInChI=1S/C29H40ClN7O4/c1-29(2,3)41-28(38)35-10-7-21(8-11-35)39-22-13-23(14-22)40-26-12-18(6-9-32-26)37-19-4-5-20(37)17-36(16-19)24-15-25(30)33-34-27(24)31/h6,9,12,15,19-23H,4-5,7-8,10-11,13-14,16-17H2,1-3H3,(H2,31,34)
InChIKeyBLUALAVWCDGXIE-UHFFFAOYSA-N
MW586.14 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 139530933) has the molecular formula C29H40ClN7O4 and a molecular weight of 586.14 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate
PubChem CID139530933
Molecular FormulaC29H40ClN7O4
Molecular Weight586.14 g/mol
Exact Mass585.28
IUPAC Nametert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CC(Oc3cc(N4C5CCC4CN(c4cc(Cl)nnc4N)C5)ccn3)C2)CC1
InChIInChI=1S/C29H40ClN7O4/c1-29(2,3)41-28(38)35-10-7-21(8-11-35)39-22-13-23(14-22)40-26-12-18(6-9-32-26)37-19-4-5-20(37)17-36(16-19)24-15-25(30)33-34-27(24)31/h6,9,12,15,19-23H,4-5,7-8,10-11,13-14,16-17H2,1-3H3,(H2,31,34)
InChIKeyBLUALAVWCDGXIE-UHFFFAOYSA-N
XLogP4.29
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.14
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate (CID 139530933) is tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CC(Oc3cc(N4C5CCC4CN(c4cc(Cl)nnc4N)C5)ccn3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?
The InChIKey is BLUALAVWCDGXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN7O4/c1-29(2,3)41-28(38)35-10-7-21(8-11-35)39-22-13-23(14-22)40-26-12-18(6-9-32-26)37-19-4-5-20(37)17-36(16-19)24-15-25(30)33-34-27(24)31/h6,9,12,15,19-23H,4-5,7-8,10-11,13-14,16-17H2,1-3H3,(H2,31,34).
What are the key properties of tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 586.14 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 139530933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).