2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide

C20H30N2O4 — CID 54658204

IUPAC2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C)O1)c1ccccc1
InChIInChI=1S/C20H30N2O4/c1-14(15-6-4-3-5-7-15)21-20(24)10-17-8-9-18-19(26-17)13-25-12-16(23)11-22(18)2/h3-7,14,16-19,23H,8-13H2,1-2H3,(H,21,24)/t14-,16-,17+,18-,19+/m0/s1
InChIKeyNMDXYNYYBFJXDF-BHNDVYRESA-N
MW362.47 g/mol
LogP1.49
Rot. Bonds4

About 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide

2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 54658204) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID54658204
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C)O1)c1ccccc1
InChIInChI=1S/C20H30N2O4/c1-14(15-6-4-3-5-7-15)21-20(24)10-17-8-9-18-19(26-17)13-25-12-16(23)11-22(18)2/h3-7,14,16-19,23H,8-13H2,1-2H3,(H,21,24)/t14-,16-,17+,18-,19+/m0/s1
InChIKeyNMDXYNYYBFJXDF-BHNDVYRESA-N
XLogP1.49
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide (CID 54658204) is 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C)O1)c1ccccc1.
What is the InChIKey of 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is NMDXYNYYBFJXDF-BHNDVYRESA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14(15-6-4-3-5-7-15)21-20(24)10-17-8-9-18-19(26-17)13-25-12-16(23)11-22(18)2/h3-7,14,16-19,23H,8-13H2,1-2H3,(H,21,24)/t14-,16-,17+,18-,19+/m0/s1.
What are the key properties of 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide?
2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 362.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,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]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 54658204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).