2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid

C44H58N10O5 — CID 169299688

IUPAC2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(N2CCC(CN3CCC(OC4CC(Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)CC2)n[nH]1
InChIInChI=1S/C44H58N10O5/c1-27(2)42(44(56)57)37-23-40(49-48-37)52-17-10-28(11-18-52)24-51-15-12-32(13-16-51)58-33-20-34(21-33)59-41-19-29(9-14-46-41)54-30-7-8-31(54)26-53(25-30)38-22-36(47-50-43(38)45)35-5-3-4-6-39(35)55/h3-6,9,14,19,22-23,27-28,30-34,42,55H,7-8,10-13,15-18,20-21,24-26H2,1-2H3,(H2,45,50)(H,48,49)(H,56,57)
InChIKeyRNNOAZHMTIIRLQ-UHFFFAOYSA-N
MW807.01 g/mol
LogP5.54
Rot. Bonds13

About 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid

2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid (PubChem CID 169299688) has the molecular formula C44H58N10O5 and a molecular weight of 807.01 g/mol. Its IUPAC name is 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid
PubChem CID169299688
Molecular FormulaC44H58N10O5
Molecular Weight807.01 g/mol
Exact Mass806.46
IUPAC Name2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(N2CCC(CN3CCC(OC4CC(Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)CC2)n[nH]1
InChIInChI=1S/C44H58N10O5/c1-27(2)42(44(56)57)37-23-40(49-48-37)52-17-10-28(11-18-52)24-51-15-12-32(13-16-51)58-33-20-34(21-33)59-41-19-29(9-14-46-41)54-30-7-8-31(54)26-53(25-30)38-22-36(47-50-43(38)45)35-5-3-4-6-39(35)55/h3-6,9,14,19,22-23,27-28,30-34,42,55H,7-8,10-13,15-18,20-21,24-26H2,1-2H3,(H2,45,50)(H,48,49)(H,56,57)
InChIKeyRNNOAZHMTIIRLQ-UHFFFAOYSA-N
XLogP5.54
TPSA182.32 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid (CID 169299688) is 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(N2CCC(CN3CCC(OC4CC(Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)CC2)n[nH]1.
What is the InChIKey of 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid?
The InChIKey is RNNOAZHMTIIRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N10O5/c1-27(2)42(44(56)57)37-23-40(49-48-37)52-17-10-28(11-18-52)24-51-15-12-32(13-16-51)58-33-20-34(21-33)59-41-19-29(9-14-46-41)54-30-7-8-31(54)26-53(25-30)38-22-36(47-50-43(38)45)35-5-3-4-6-39(35)55/h3-6,9,14,19,22-23,27-28,30-34,42,55H,7-8,10-13,15-18,20-21,24-26H2,1-2H3,(H2,45,50)(H,48,49)(H,56,57).
What are the key properties of 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid?
2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid has a molecular weight of 807.01 g/mol, XLogP of 5.54, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1H-pyrazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 169299688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).