tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate

C33H43FN8O6S — CID 162683050

IUPACtert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4OS(=O)(=O)F)nnc2N)C3)ccn1
InChIInChI=1S/C33H43FN8O6S/c1-22-19-40(32(43)47-33(2,3)4)14-13-39(22)15-16-46-30-17-23(11-12-36-30)42-24-9-10-25(42)21-41(20-24)28-18-27(37-38-31(28)35)26-7-5-6-8-29(26)48-49(34,44)45/h5-8,11-12,17-18,22,24-25H,9-10,13-16,19-21H2,1-4H3,(H2,35,38)/t22-,24?,25?/m1/s1
InChIKeyHPUQGVRBQIKENJ-PBGLPUTKSA-N
MW698.82 g/mol
LogP3.89
Rot. Bonds9

About tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 162683050) has the molecular formula C33H43FN8O6S and a molecular weight of 698.82 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate
PubChem CID162683050
Molecular FormulaC33H43FN8O6S
Molecular Weight698.82 g/mol
Exact Mass698.30
IUPAC Nametert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4OS(=O)(=O)F)nnc2N)C3)ccn1
InChIInChI=1S/C33H43FN8O6S/c1-22-19-40(32(43)47-33(2,3)4)14-13-39(22)15-16-46-30-17-23(11-12-36-30)42-24-9-10-25(42)21-41(20-24)28-18-27(37-38-31(28)35)26-7-5-6-8-29(26)48-49(34,44)45/h5-8,11-12,17-18,22,24-25H,9-10,13-16,19-21H2,1-4H3,(H2,35,38)/t22-,24?,25?/m1/s1
InChIKeyHPUQGVRBQIKENJ-PBGLPUTKSA-N
XLogP3.89
TPSA156.55 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate (CID 162683050) is tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4OS(=O)(=O)F)nnc2N)C3)ccn1.
What is the InChIKey of tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is HPUQGVRBQIKENJ-PBGLPUTKSA-N. The full InChI is InChI=1S/C33H43FN8O6S/c1-22-19-40(32(43)47-33(2,3)4)14-13-39(22)15-16-46-30-17-23(11-12-36-30)42-24-9-10-25(42)21-41(20-24)28-18-27(37-38-31(28)35)26-7-5-6-8-29(26)48-49(34,44)45/h5-8,11-12,17-18,22,24-25H,9-10,13-16,19-21H2,1-4H3,(H2,35,38)/t22-,24?,25?/m1/s1.
What are the key properties of tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 698.82 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[2-[[4-[3-[3-amino-6-(2-fluorosulfonyloxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 162683050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).