tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C33H42N8O4 — CID 139576975

IUPACtert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(CCOc1cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn1)C2
InChIInChI=1S/C33H42N8O4/c1-33(2,3)45-32(43)41-24-14-25(41)18-38(17-24)12-13-44-30-15-21(10-11-35-30)40-22-8-9-23(40)20-39(19-22)28-16-27(36-37-31(28)34)26-6-4-5-7-29(26)42/h4-7,10-11,15-16,22-25,42H,8-9,12-14,17-20H2,1-3H3,(H2,34,37)
InChIKeyAHVKUEQJJLIRGM-UHFFFAOYSA-N
MW614.75 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 139576975) has the molecular formula C33H42N8O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID139576975
Molecular FormulaC33H42N8O4
Molecular Weight614.75 g/mol
Exact Mass614.33
IUPAC Nametert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(CCOc1cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn1)C2
InChIInChI=1S/C33H42N8O4/c1-33(2,3)45-32(43)41-24-14-25(41)18-38(17-24)12-13-44-30-15-21(10-11-35-30)40-22-8-9-23(40)20-39(19-22)28-16-27(36-37-31(28)34)26-6-4-5-7-29(26)42/h4-7,10-11,15-16,22-25,42H,8-9,12-14,17-20H2,1-3H3,(H2,34,37)
InChIKeyAHVKUEQJJLIRGM-UHFFFAOYSA-N
XLogP3.76
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

2-[6-amino-5-[8-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 139531002
methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
CID 176639266
tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 163401436
2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 164578455
tert-butyl 6-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 163400930
tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 146339977
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139530971
(2S,4R)-1-[(2S)-2-[[2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139546263
2-[6-amino-5-[8-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167467170
tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177309508
2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137029391
2-[6-amino-5-[8-[2-[3-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167466845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 139576975) is tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(CCOc1cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn1)C2.
What is the InChIKey of tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is AHVKUEQJJLIRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O4/c1-33(2,3)45-32(43)41-24-14-25(41)18-38(17-24)12-13-44-30-15-21(10-11-35-30)40-22-8-9-23(40)20-39(19-22)28-16-27(36-37-31(28)34)26-6-4-5-7-29(26)42/h4-7,10-11,15-16,22-25,42H,8-9,12-14,17-20H2,1-3H3,(H2,34,37).
What are the key properties of tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 614.75 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 139576975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).