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

C31H38FN7O4 — CID 168903135

IUPACtert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)[C@H](F)C1
InChIInChI=1S/C31H38FN7O4/c1-31(2,3)43-30(41)37-13-11-27(23(32)18-37)42-28-14-19(10-12-34-28)39-20-8-9-21(39)17-38(16-20)25-15-24(35-36-29(25)33)22-6-4-5-7-26(22)40/h4-7,10,12,14-15,20-21,23,27,40H,8-9,11,13,16-18H2,1-3H3,(H2,33,36)/t20?,21?,23-,27+/m1/s1
InChIKeyTXRZKVMTOGOHDL-DXKRCHOKSA-N
MW591.69 g/mol
LogP4.41
Rot. Bonds5

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

tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate (PubChem CID 168903135) has the molecular formula C31H38FN7O4 and a molecular weight of 591.69 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate
PubChem CID168903135
Molecular FormulaC31H38FN7O4
Molecular Weight591.69 g/mol
Exact Mass591.30
IUPAC Nametert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)[C@H](F)C1
InChIInChI=1S/C31H38FN7O4/c1-31(2,3)43-30(41)37-13-11-27(23(32)18-37)42-28-14-19(10-12-34-28)39-20-8-9-21(39)17-38(16-20)25-15-24(35-36-29(25)33)22-6-4-5-7-26(22)40/h4-7,10,12,14-15,20-21,23,27,40H,8-9,11,13,16-18H2,1-3H3,(H2,33,36)/t20?,21?,23-,27+/m1/s1
InChIKeyTXRZKVMTOGOHDL-DXKRCHOKSA-N
XLogP4.41
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate (CID 168903135) is tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate?
The InChIKey is TXRZKVMTOGOHDL-DXKRCHOKSA-N. The full InChI is InChI=1S/C31H38FN7O4/c1-31(2,3)43-30(41)37-13-11-27(23(32)18-37)42-28-14-19(10-12-34-28)39-20-8-9-21(39)17-38(16-20)25-15-24(35-36-29(25)33)22-6-4-5-7-26(22)40/h4-7,10,12,14-15,20-21,23,27,40H,8-9,11,13,16-18H2,1-3H3,(H2,33,36)/t20?,21?,23-,27+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate has a molecular weight of 591.69 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 168903135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).