3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid

C41H51N7O3 — CID 167109939

About 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid

3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid (PubChem CID 167109939) has the molecular formula C41H51N7O3 and a molecular weight of 689.91 g/mol. Its IUPAC name is 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid
• PubChem CID: 167109939
• Molecular Formula: C41H51N7O3
• Molecular Weight: 689.91 g/mol
• Exact Mass: 689.41
• IUPAC Name: 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CC3(Cc4ncc(C5CCC(N6CCC7CC8C(C6)CC78CCC(=O)O)CC5)cn4)C(CC23)C1
• InChI: InChI=1S/C41H51N7O3/c42-39-35(15-34(45-46-39)31-3-1-2-4-36(31)49)48-22-26-17-41(29(23-48)14-33(26)41)18-37-43-19-27(20-44-37)24-5-7-30(8-6-24)47-12-10-28-13-32-25(21-47)16-40(28,32)11-9-38(50)51/h1-4,15,19-20,24-26,28-30,32-33,49H,5-14,16-18,21-23H2,(H2,42,46)(H,50,51)
• InChIKey: FQDISIPJAJYNIS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.91
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid?

The IUPAC name of 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid (CID 167109939) is 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid.

What is the SMILES notation for 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid?

The canonical SMILES for 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid is Nc1nnc(-c2ccccc2O)cc1N1CC2CC3(Cc4ncc(C5CCC(N6CCC7CC8C(C6)CC78CCC(=O)O)CC5)cn4)C(CC23)C1.

What is the InChIKey of 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid?

The InChIKey is FQDISIPJAJYNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O3/c42-39-35(15-34(45-46-39)31-3-1-2-4-36(31)49)48-22-26-17-41(29(23-48)14-33(26)41)18-37-43-19-27(20-44-37)24-5-7-30(8-6-24)47-12-10-28-13-32-25(21-47)16-40(28,32)11-9-38(50)51/h1-4,15,19-20,24-26,28-30,32-33,49H,5-14,16-18,21-23H2,(H2,42,46)(H,50,51).

What are the key properties of 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid?

3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid has a molecular weight of 689.91 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.0.03,9]nonan-1-yl]methyl]pyrimidin-5-yl]cyclohexyl]-5-azatricyclo[6.2.0.03,10]decan-1-yl]propanoic acid is sourced from PubChem (CID 167109939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).