3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate

C38H37FN4O6S — CID 87491798

About 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate

3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate (PubChem CID 87491798) has the molecular formula C38H37FN4O6S and a molecular weight of 696.80 g/mol. Its IUPAC name is 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate.

Molecular Properties

• Compound Name: 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate
• PubChem CID: 87491798
• Molecular Formula: C38H37FN4O6S
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.24
• IUPAC Name: 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate
• SMILES: CS(=O)(=O)OCCCc1ccc(-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4cccc5cccnc45)CC3)c2)cc1
• InChI: InChI=1S/C38H37FN4O6S/c1-50(46,47)48-21-5-6-25-12-14-26(15-13-25)28-8-2-10-32(22-28)49-38-34(23-29(39)24-41-38)37(45)43-31-18-16-30(17-19-31)42-36(44)33-11-3-7-27-9-4-20-40-35(27)33/h2-4,7-15,20,22-24,30-31H,5-6,16-19,21H2,1H3,(H,42,44)(H,43,45)
• InChIKey: PHYHJWXTAWTDAP-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?

The IUPAC name of 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate (CID 87491798) is 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate.

What is the SMILES notation for 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?

The canonical SMILES for 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate is CS(=O)(=O)OCCCc1ccc(-c2cccc(Oc3ncc(F)cc3C(=O)NC3CCC(NC(=O)c4cccc5cccnc45)CC3)c2)cc1.

What is the InChIKey of 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?

The InChIKey is PHYHJWXTAWTDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN4O6S/c1-50(46,47)48-21-5-6-25-12-14-26(15-13-25)28-8-2-10-32(22-28)49-38-34(23-29(39)24-41-38)37(45)43-31-18-16-30(17-19-31)42-36(44)33-11-3-7-27-9-4-20-40-35(27)33/h2-4,7-15,20,22-24,30-31H,5-6,16-19,21H2,1H3,(H,42,44)(H,43,45).

What are the key properties of 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate?

3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate has a molecular weight of 696.80 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[5-fluoro-3-[[4-(quinoline-8-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]phenyl]propyl methanesulfonate is sourced from PubChem (CID 87491798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).