2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C22H33N3O4 — CID 54658119

About 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 54658119) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone
• PubChem CID: 54658119
• Molecular Formula: C22H33N3O4
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone
• SMILES: CN1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)CC[C@@H]21
• InChI: InChI=1S/C22H33N3O4/c1-23-14-18(26)15-28-16-21-20(23)8-7-19(29-21)13-22(27)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-6,18-21,26H,7-16H2,1H3/t18-,19-,20+,21-/m1/s1
• InChIKey: KYYMAGJDIHMERU-MXEMCNAFSA-N
• XLogP: 0.96
• TPSA: 65.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 54658119) is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

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

The canonical SMILES for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone is CN1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)CC[C@@H]21.

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

The InChIKey is KYYMAGJDIHMERU-MXEMCNAFSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-23-14-18(26)15-28-16-21-20(23)8-7-19(29-21)13-22(27)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-6,18-21,26H,7-16H2,1H3/t18-,19-,20+,21-/m1/s1.

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

2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 403.52 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 54658119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).