2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide

C26H35N3O5 — CID 53382784

IUPAC2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1
InChIInChI=1S/C26H35N3O5/c1-32-12-11-28-26(31)14-23-5-6-24-25(34-23)18-33-17-22(30)16-29(24)15-19-3-2-4-21(13-19)20-7-9-27-10-8-20/h2-4,7-10,13,22-25,30H,5-6,11-12,14-18H2,1H3,(H,28,31)/t22-,23+,24+,25-/m1/s1
InChIKeySKGYYFBYLQDJLU-WSOYEBOPSA-N
MW469.58 g/mol
LogP2.01
Rot. Bonds8

About 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide

2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 53382784) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide
PubChem CID53382784
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1
InChIInChI=1S/C26H35N3O5/c1-32-12-11-28-26(31)14-23-5-6-24-25(34-23)18-33-17-22(30)16-29(24)15-19-3-2-4-21(13-19)20-7-9-27-10-8-20/h2-4,7-10,13,22-25,30H,5-6,11-12,14-18H2,1H3,(H,28,31)/t22-,23+,24+,25-/m1/s1
InChIKeySKGYYFBYLQDJLU-WSOYEBOPSA-N
XLogP2.01
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide (CID 53382784) is 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(-c3ccncc3)c2)O1.
What is the InChIKey of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is SKGYYFBYLQDJLU-WSOYEBOPSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-32-12-11-28-26(31)14-23-5-6-24-25(34-23)18-33-17-22(30)16-29(24)15-19-3-2-4-21(13-19)20-7-9-27-10-8-20/h2-4,7-10,13,22-25,30H,5-6,11-12,14-18H2,1H3,(H,28,31)/t22-,23+,24+,25-/m1/s1.
What are the key properties of 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide?
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 469.58 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 53382784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).