(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C25H25FN6O4 — CID 88886919

About (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 88886919) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 88886919
• Molecular Formula: C25H25FN6O4
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.19
• IUPAC Name: (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: [C-]#[N+]c1ccc(-n2c(C)nc3c(OC4C5COCC4CN(C(=O)OC4(C)CC4)C5)ncnc32)c(F)c1
• InChI: InChI=1S/C25H25FN6O4/c1-14-30-20-22(32(14)19-5-4-17(27-3)8-18(19)26)28-13-29-23(20)35-21-15-9-31(10-16(21)12-34-11-15)24(33)36-25(2)6-7-25/h4-5,8,13,15-16,21H,6-7,9-12H2,1-2H3
• InChIKey: WIRJDQIALRCWOA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 95.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 88886919) is (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1ccc(-n2c(C)nc3c(OC4C5COCC4CN(C(=O)OC4(C)CC4)C5)ncnc32)c(F)c1.

What is the InChIKey of (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is WIRJDQIALRCWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-14-30-20-22(32(14)19-5-4-17(27-3)8-18(19)26)28-13-29-23(20)35-21-15-9-31(10-16(21)12-34-11-15)24(33)36-25(2)6-7-25/h4-5,8,13,15-16,21H,6-7,9-12H2,1-2H3.

What are the key properties of (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 88886919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).