3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione

C46H54FN9O5 — CID 170624807

IUPAC3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione
SMILESCN(c1cccc(C2CCN(CC(=O)N3CCC(Oc4cc(F)cc(N5[C@@H]6CC[C@H]5CN(c5cc(-c7ccccc7O)nnc5N)C6)c4)CC3)CC2)c1)C1CCC(=O)NC1=O
InChIInChI=1S/C46H54FN9O5/c1-52(40-11-12-43(58)49-46(40)60)32-6-4-5-30(21-32)29-13-17-53(18-14-29)28-44(59)54-19-15-36(16-20-54)61-37-23-31(47)22-35(24-37)56-33-9-10-34(56)27-55(26-33)41-25-39(50-51-45(41)48)38-7-2-3-8-42(38)57/h2-8,21-25,29,33-34,36,40,57H,9-20,26-28H2,1H3,(H2,48,51)(H,49,58,60)/t33-,34+,40?
InChIKeyDCGIIIZCIQFJMB-RMDMJGLRSA-N
MW831.99 g/mol
LogP4.92
Rot. Bonds10

About 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione

3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione (PubChem CID 170624807) has the molecular formula C46H54FN9O5 and a molecular weight of 831.99 g/mol. Its IUPAC name is 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione
PubChem CID170624807
Molecular FormulaC46H54FN9O5
Molecular Weight831.99 g/mol
Exact Mass831.42
IUPAC Name3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione
SMILESCN(c1cccc(C2CCN(CC(=O)N3CCC(Oc4cc(F)cc(N5[C@@H]6CC[C@H]5CN(c5cc(-c7ccccc7O)nnc5N)C6)c4)CC3)CC2)c1)C1CCC(=O)NC1=O
InChIInChI=1S/C46H54FN9O5/c1-52(40-11-12-43(58)49-46(40)60)32-6-4-5-30(21-32)29-13-17-53(18-14-29)28-44(59)54-19-15-36(16-20-54)61-37-23-31(47)22-35(24-37)56-33-9-10-34(56)27-55(26-33)41-25-39(50-51-45(41)48)38-7-2-3-8-42(38)57/h2-8,21-25,29,33-34,36,40,57H,9-20,26-28H2,1H3,(H2,48,51)(H,49,58,60)/t33-,34+,40?
InChIKeyDCGIIIZCIQFJMB-RMDMJGLRSA-N
XLogP4.92
TPSA160.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.99
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione (CID 170624807) is 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione is CN(c1cccc(C2CCN(CC(=O)N3CCC(Oc4cc(F)cc(N5[C@@H]6CC[C@H]5CN(c5cc(-c7ccccc7O)nnc5N)C6)c4)CC3)CC2)c1)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione?
The InChIKey is DCGIIIZCIQFJMB-RMDMJGLRSA-N. The full InChI is InChI=1S/C46H54FN9O5/c1-52(40-11-12-43(58)49-46(40)60)32-6-4-5-30(21-32)29-13-17-53(18-14-29)28-44(59)54-19-15-36(16-20-54)61-37-23-31(47)22-35(24-37)56-33-9-10-34(56)27-55(26-33)41-25-39(50-51-45(41)48)38-7-2-3-8-42(38)57/h2-8,21-25,29,33-34,36,40,57H,9-20,26-28H2,1H3,(H2,48,51)(H,49,58,60)/t33-,34+,40?.
What are the key properties of 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione?
3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione has a molecular weight of 831.99 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione is sourced from PubChem (CID 170624807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).