(1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C26H37FN4O7 — CID 53237987

About (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53237987) has the molecular formula C26H37FN4O7 and a molecular weight of 536.60 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 53237987
• Molecular Formula: C26H37FN4O7
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.26
• IUPAC Name: (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1
• InChI: InChI=1S/C26H37FN4O7/c1-25(2,3)37-23(32)30-9-5-18(6-10-30)35-21-19(27)22(29-15-28-21)36-20-16-11-31(12-17(20)14-34-13-16)24(33)38-26(4)7-8-26/h15-18,20H,5-14H2,1-4H3
• InChIKey: CKTJRABUTKJJMM-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 112.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53237987) is (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1.

What is the InChIKey of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is CKTJRABUTKJJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O7/c1-25(2,3)37-23(32)30-9-5-18(6-10-30)35-21-19(27)22(29-15-28-21)36-20-16-11-31(12-17(20)14-34-13-16)24(33)38-26(4)7-8-26/h15-18,20H,5-14H2,1-4H3.

What are the key properties of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

(1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 536.60 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53237987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).