1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C47H56FN11O5 — CID 176563906

About 1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563906) has the molecular formula C47H56FN11O5 and a molecular weight of 874.03 g/mol. Its IUPAC name is 1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563906
• Molecular Formula: C47H56FN11O5
• Molecular Weight: 874.03 g/mol
• Exact Mass: 873.44
• IUPAC Name: 1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: CCN(CC1CCN(c2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccc2F)CC1)CC1OCC(n2cc(C)c3cc(N4CCC(=O)NC4=O)cnc32)CO1
• InChI: InChI=1S/C47H56FN11O5/c1-3-54(26-44-63-27-35(28-64-44)58-22-29(2)37-18-34(21-50-46(37)58)57-17-14-43(61)51-47(57)62)23-30-12-15-55(16-13-30)40-19-31(10-11-38(40)48)59-32-8-9-33(59)25-56(24-32)41-20-39(52-53-45(41)49)36-6-4-5-7-42(36)60/h4-7,10-11,18-22,30,32-33,35,44,60H,3,8-9,12-17,23-28H2,1-2H3,(H2,49,53)(H,51,61,62)
• InChIKey: WECZTURLRUXHTA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 170.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.03
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176563906) is 1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is CCN(CC1CCN(c2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccc2F)CC1)CC1OCC(n2cc(C)c3cc(N4CCC(=O)NC4=O)cnc32)CO1.

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

The InChIKey is WECZTURLRUXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56FN11O5/c1-3-54(26-44-63-27-35(28-64-44)58-22-29(2)37-18-34(21-50-46(37)58)57-17-14-43(61)51-47(57)62)23-30-12-15-55(16-13-30)40-19-31(10-11-38(40)48)59-32-8-9-33(59)25-56(24-32)41-20-39(52-53-45(41)49)36-6-4-5-7-42(36)60/h4-7,10-11,18-22,30,32-33,35,44,60H,3,8-9,12-17,23-28H2,1-2H3,(H2,49,53)(H,51,61,62).

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

1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 874.03 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[[1-[5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluorophenyl]piperidin-4-yl]methyl-ethylamino]methyl]-1,3-dioxan-5-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).