1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C47H57FN12O4 — CID 176563956

About 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563956) has the molecular formula C47H57FN12O4 and a molecular weight of 873.05 g/mol. Its IUPAC name is 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563956
• Molecular Formula: C47H57FN12O4
• Molecular Weight: 873.05 g/mol
• Exact Mass: 872.46
• IUPAC Name: 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cn(C2CCN(CCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccc4F)CC3)CC2)c2ncc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C47H57FN12O4/c1-31-28-59(46-38(31)24-36(27-50-46)58-15-12-44(62)51-47(58)63)32-10-13-54(14-11-32)16-17-55-18-20-56(21-19-55)22-23-64-43-25-33(8-9-39(43)48)60-34-6-7-35(60)30-57(29-34)41-26-40(52-53-45(41)49)37-4-2-3-5-42(37)61/h2-5,8-9,24-28,32,34-35,61H,6-7,10-23,29-30H2,1H3,(H2,49,53)(H,51,62,63)
• InChIKey: BLTZNIZKNLOYDS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 164.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.05
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176563956) is 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is Cc1cn(C2CCN(CCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccc4F)CC3)CC2)c2ncc(N3CCC(=O)NC3=O)cc12.

What is the InChIKey of 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is BLTZNIZKNLOYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57FN12O4/c1-31-28-59(46-38(31)24-36(27-50-46)58-15-12-44(62)51-47(58)63)32-10-13-54(14-11-32)16-17-55-18-20-56(21-19-55)22-23-64-43-25-33(8-9-39(43)48)60-34-6-7-35(60)30-57(29-34)41-26-40(52-53-45(41)49)37-4-2-3-5-42(37)61/h2-5,8-9,24-28,32,34-35,61H,6-7,10-23,29-30H2,1H3,(H2,49,53)(H,51,62,63).

What are the key properties of 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 873.05 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[2-[4-[2-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).