5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile

C31H34FN5O5 — CID 177017143

About 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile

5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile (PubChem CID 177017143) has the molecular formula C31H34FN5O5 and a molecular weight of 575.64 g/mol. Its IUPAC name is 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile
• PubChem CID: 177017143
• Molecular Formula: C31H34FN5O5
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.25
• IUPAC Name: 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile
• SMILES: COCCOc1ccc(CN2CC[C@](O)(c3ccc4ncc(N5CCC(=O)NC5=O)cc4c3F)C(C)(C)C2)cc1C#N
• InChI: InChI=1S/C31H34FN5O5/c1-30(2)19-36(18-20-4-7-26(21(14-20)16-33)42-13-12-41-3)11-9-31(30,40)24-5-6-25-23(28(24)32)15-22(17-34-25)37-10-8-27(38)35-29(37)39/h4-7,14-15,17,40H,8-13,18-19H2,1-3H3,(H,35,38,39)/t31-/m0/s1
• InChIKey: LDMOYQPQJOTODZ-HKBQPEDESA-N
• XLogP: 3.84
• TPSA: 128.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile?

The IUPAC name of 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile (CID 177017143) is 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile.

What is the SMILES notation for 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile?

The canonical SMILES for 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile is COCCOc1ccc(CN2CC[C@](O)(c3ccc4ncc(N5CCC(=O)NC5=O)cc4c3F)C(C)(C)C2)cc1C#N.

What is the InChIKey of 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile?

The InChIKey is LDMOYQPQJOTODZ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H34FN5O5/c1-30(2)19-36(18-20-4-7-26(21(14-20)16-33)42-13-12-41-3)11-9-31(30,40)24-5-6-25-23(28(24)32)15-22(17-34-25)37-10-8-27(38)35-29(37)39/h4-7,14-15,17,40H,8-13,18-19H2,1-3H3,(H,35,38,39)/t31-/m0/s1.

What are the key properties of 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile?

5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile has a molecular weight of 575.64 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile is sourced from PubChem (CID 177017143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).