2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide

C23H28N4O5 — CID 54660121

About 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide

2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide (PubChem CID 54660121) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
• PubChem CID: 54660121
• Molecular Formula: C23H28N4O5
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.21
• IUPAC Name: 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
• SMILES: O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1
• InChI: InChI=1S/C23H28N4O5/c28-17-13-27(23(30)19-12-24-8-9-25-19)20-7-6-18(32-21(20)15-31-14-17)10-22(29)26-11-16-4-2-1-3-5-16/h1-5,8-9,12,17-18,20-21,28H,6-7,10-11,13-15H2,(H,26,29)/t17-,18-,20+,21-/m1/s1
• InChIKey: PYGOWTWOKXISMI-RMVXJAJNSA-N
• XLogP: 0.93
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide?

The IUPAC name of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide (CID 54660121) is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide.

What is the SMILES notation for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide?

The canonical SMILES for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide is O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1.

What is the InChIKey of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide?

The InChIKey is PYGOWTWOKXISMI-RMVXJAJNSA-N. The full InChI is InChI=1S/C23H28N4O5/c28-17-13-27(23(30)19-12-24-8-9-25-19)20-7-6-18(32-21(20)15-31-14-17)10-22(29)26-11-16-4-2-1-3-5-16/h1-5,8-9,12,17-18,20-21,28H,6-7,10-11,13-15H2,(H,26,29)/t17-,18-,20+,21-/m1/s1.

What are the key properties of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide?

2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide has a molecular weight of 440.50 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide is sourced from PubChem (CID 54660121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).