ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate

C40H56FN9O7S — CID 167205647

About ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate

ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate (PubChem CID 167205647) has the molecular formula C40H56FN9O7S and a molecular weight of 826.01 g/mol. Its IUPAC name is ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate
• PubChem CID: 167205647
• Molecular Formula: C40H56FN9O7S
• Molecular Weight: 826.01 g/mol
• Exact Mass: 825.40
• IUPAC Name: ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate
• SMILES: CCOC(=O)/C=C\C(=O)N1C[C@H]2C[C@@H]1CN2S(=O)(=O)N1CCC(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)C3)CC1
• InChI: InChI=1S/C40H56FN9O7S/c1-6-56-36(52)10-9-35(51)48-22-32-20-31(48)23-49(32)58(54,55)47-15-11-29(12-16-47)21-45-17-13-40(14-18-45)24-46(25-40)37-38(44-43-26-42-37)57-34-8-7-30(41)19-33(34)39(53)50(27(2)3)28(4)5/h7-10,19,26-29,31-32H,6,11-18,20-25H2,1-5H3/b10-9-/t31-,32-/m1/s1
• InChIKey: GKLDYPNVWLADLW-GELOTQQISA-N
• XLogP: 3.33
• TPSA: 161.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.01
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate?

The IUPAC name of ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate (CID 167205647) is ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate.

What is the SMILES notation for ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate?

The canonical SMILES for ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate is CCOC(=O)/C=C\C(=O)N1C[C@H]2C[C@@H]1CN2S(=O)(=O)N1CCC(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)C3)CC1.

What is the InChIKey of ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate?

The InChIKey is GKLDYPNVWLADLW-GELOTQQISA-N. The full InChI is InChI=1S/C40H56FN9O7S/c1-6-56-36(52)10-9-35(51)48-22-32-20-31(48)23-49(32)58(54,55)47-15-11-29(12-16-47)21-45-17-13-40(14-18-45)24-46(25-40)37-38(44-43-26-42-37)57-34-8-7-30(41)19-33(34)39(53)50(27(2)3)28(4)5/h7-10,19,26-29,31-32H,6,11-18,20-25H2,1-5H3/b10-9-/t31-,32-/m1/s1.

What are the key properties of ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate?

ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate has a molecular weight of 826.01 g/mol, XLogP of 3.33, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-4-[(1R,4R)-5-[4-[[2-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 167205647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).