1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C49H58FN11O3 — CID 176563703

About 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176563703) has the molecular formula C49H58FN11O3 and a molecular weight of 868.07 g/mol. Its IUPAC name is 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176563703
• Molecular Formula: C49H58FN11O3
• Molecular Weight: 868.07 g/mol
• Exact Mass: 867.47
• IUPAC Name: 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: CCc1cn(C2CC3(CCN(CC4CCN(c5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccc5F)CC4)CC3)C2)c2ncc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C49H58FN11O3/c1-2-32-28-60(47-39(32)21-36(26-52-47)59-18-13-45(63)53-48(59)64)37-24-49(25-37)14-19-56(20-15-49)27-31-11-16-57(17-12-31)42-22-33(9-10-40(42)50)61-34-7-8-35(61)30-58(29-34)43-23-41(54-55-46(43)51)38-5-3-4-6-44(38)62/h3-6,9-10,21-23,26,28,31,34-35,37,62H,2,7-8,11-20,24-25,27,29-30H2,1H3,(H2,51,55)(H,53,63,64)
• InChIKey: MBISJQMLUCFHHU-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 152.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.07
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176563703) is 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is CCc1cn(C2CC3(CCN(CC4CCN(c5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccc5F)CC4)CC3)C2)c2ncc(N3CCC(=O)NC3=O)cc12.

What is the InChIKey of 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is MBISJQMLUCFHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58FN11O3/c1-2-32-28-60(47-39(32)21-36(26-52-47)59-18-13-45(63)53-48(59)64)37-24-49(25-37)14-19-56(20-15-49)27-31-11-16-57(17-12-31)42-22-33(9-10-40(42)50)61-34-7-8-35(61)30-58(29-34)43-23-41(54-55-46(43)51)38-5-3-4-6-44(38)62/h3-6,9-10,21-23,26,28,31,34-35,37,62H,2,7-8,11-20,24-25,27,29-30H2,1H3,(H2,51,55)(H,53,63,64).

What are the key properties of 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 868.07 g/mol, XLogP of 7.12, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]-3-ethylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176563703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).