tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate

C36H53F2N7O3 — CID 168903555

IUPACtert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(N(CCCF)CC(CF)CN1C3CCC1CN(c1cc(-c4ccccc4O)nnc1N)C3)C2
InChIInChI=1S/C36H53F2N7O3/c1-35(2,3)48-34(47)42-15-11-36(12-16-42)18-28(19-36)43(14-6-13-37)21-25(20-38)22-45-26-9-10-27(45)24-44(23-26)31-17-30(40-41-33(31)39)29-7-4-5-8-32(29)46/h4-5,7-8,17,25-28,46H,6,9-16,18-24H2,1-3H3,(H2,39,41)
InChIKeyOHKGICAPCCUEQM-UHFFFAOYSA-N
MW669.86 g/mol
LogP5.51
Rot. Bonds11

About tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 168903555) has the molecular formula C36H53F2N7O3 and a molecular weight of 669.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID168903555
Molecular FormulaC36H53F2N7O3
Molecular Weight669.86 g/mol
Exact Mass669.42
IUPAC Nametert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(N(CCCF)CC(CF)CN1C3CCC1CN(c1cc(-c4ccccc4O)nnc1N)C3)C2
InChIInChI=1S/C36H53F2N7O3/c1-35(2,3)48-34(47)42-15-11-36(12-16-42)18-28(19-36)43(14-6-13-37)21-25(20-38)22-45-26-9-10-27(45)24-44(23-26)31-17-30(40-41-33(31)39)29-7-4-5-8-32(29)46/h4-5,7-8,17,25-28,46H,6,9-16,18-24H2,1-3H3,(H2,39,41)
InChIKeyOHKGICAPCCUEQM-UHFFFAOYSA-N
XLogP5.51
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

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
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 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene
CID 168903809
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
tert-butyl 2-[3-(2-hydroxyphenyl)thieno[3,2-c]pyridazin-6-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 170349970
tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate
CID 170628404
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethanone;ethane
CID 160949822
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
2-[6-amino-5-(2-cyclobutylethynyl)pyridazin-3-yl]phenol;tert-butyl 4-nitrosopiperidine-1-carboxylate
CID 168901250
2-[6-amino-5-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenol
CID 152825660
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 169079538
2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137029391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate (CID 168903555) is tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(N(CCCF)CC(CF)CN1C3CCC1CN(c1cc(-c4ccccc4O)nnc1N)C3)C2.
What is the InChIKey of tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is OHKGICAPCCUEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53F2N7O3/c1-35(2,3)48-34(47)42-15-11-36(12-16-42)18-28(19-36)43(14-6-13-37)21-25(20-38)22-45-26-9-10-27(45)24-44(23-26)31-17-30(40-41-33(31)39)29-7-4-5-8-32(29)46/h4-5,7-8,17,25-28,46H,6,9-16,18-24H2,1-3H3,(H2,39,41).
What are the key properties of tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 669.86 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-fluoropropyl]-(3-fluoropropyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 168903555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).