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

C24H29N3O5 — CID 54660440

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

2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide (PubChem CID 54660440) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-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-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
• PubChem CID: 54660440
• Molecular Formula: C24H29N3O5
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.21
• IUPAC Name: 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-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)c2cccnc2)O1)NCc1ccccc1
• InChI: InChI=1S/C24H29N3O5/c28-19-14-27(24(30)18-7-4-10-25-13-18)21-9-8-20(32-22(21)16-31-15-19)11-23(29)26-12-17-5-2-1-3-6-17/h1-7,10,13,19-22,28H,8-9,11-12,14-16H2,(H,26,29)/t19-,20-,21+,22-/m0/s1
• InChIKey: WQKQNFNIYIMODF-KJJMTIBFSA-N
• XLogP: 1.54
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-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-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide (CID 54660440) is 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-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-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-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-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-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)c2cccnc2)O1)NCc1ccccc1.

What is the InChIKey of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-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 WQKQNFNIYIMODF-KJJMTIBFSA-N. The full InChI is InChI=1S/C24H29N3O5/c28-19-14-27(24(30)18-7-4-10-25-13-18)21-9-8-20(32-22(21)16-31-15-19)11-23(29)26-12-17-5-2-1-3-6-17/h1-7,10,13,19-22,28H,8-9,11-12,14-16H2,(H,26,29)/t19-,20-,21+,22-/m0/s1.

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

2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-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 439.51 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-3-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 54660440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).