1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C50H60FN11O3 — CID 176563269

About 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563269) has the molecular formula C50H60FN11O3 and a molecular weight of 882.10 g/mol. Its IUPAC name is 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563269
• Molecular Formula: C50H60FN11O3
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.49
• IUPAC Name: 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cn(C2CCC3(CC2)CCN(CC2CCN(c4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccc4F)CC2)CC3)c2ncc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C50H60FN11O3/c1-32-28-61(48-40(32)24-38(27-53-48)60-21-14-46(64)54-49(60)65)34-10-15-50(16-11-34)17-22-57(23-18-50)29-33-12-19-58(20-13-33)43-25-35(8-9-41(43)51)62-36-6-7-37(62)31-59(30-36)44-26-42(55-56-47(44)52)39-4-2-3-5-45(39)63/h2-5,8-9,24-28,33-34,36-37,63H,6-7,10-23,29-31H2,1H3,(H2,52,56)(H,54,64,65)
• InChIKey: GRNMHKREUCAXLS-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 152.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176563269) is 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is Cc1cn(C2CCC3(CC2)CCN(CC2CCN(c4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccc4F)CC2)CC3)c2ncc(N3CCC(=O)NC3=O)cc12.

What is the InChIKey of 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is GRNMHKREUCAXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60FN11O3/c1-32-28-61(48-40(32)24-38(27-53-48)60-21-14-46(64)54-49(60)65)34-10-15-50(16-11-34)17-22-57(23-18-50)29-33-12-19-58(20-13-33)43-25-35(8-9-41(43)51)62-36-6-7-37(62)31-59(30-36)44-26-42(55-56-47(44)52)39-4-2-3-5-45(39)63/h2-5,8-9,24-28,33-34,36-37,63H,6-7,10-23,29-31H2,1H3,(H2,52,56)(H,54,64,65).

What are the key properties of 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 882.10 g/mol, XLogP of 7.65, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).