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

C20H34N2O6 — CID 54659736

IUPAC2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1
InChIInChI=1S/C20H34N2O6/c1-2-7-21-19(24)10-16-3-4-17-18(28-16)13-27-12-15(23)11-22(17)20(25)14-5-8-26-9-6-14/h14-18,23H,2-13H2,1H3,(H,21,24)/t15-,16+,17-,18+/m1/s1
InChIKeyLGGFTYBQIURINE-XDNAFOTISA-N
MW398.50 g/mol
LogP0.47
Rot. Bonds5

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

2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide (PubChem CID 54659736) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
PubChem CID54659736
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1
InChIInChI=1S/C20H34N2O6/c1-2-7-21-19(24)10-16-3-4-17-18(28-16)13-27-12-15(23)11-22(17)20(25)14-5-8-26-9-6-14/h14-18,23H,2-13H2,1H3,(H,21,24)/t15-,16+,17-,18+/m1/s1
InChIKeyLGGFTYBQIURINE-XDNAFOTISA-N
XLogP0.47
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide with MolForge

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Related Compounds

2-[(3R,6aS,8R,10aS)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
CID 54660504
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658793
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 54658373
(3S,6aR,8R,10aR)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 53382785
2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658190
2-[(3S,6aS,8R,10aS)-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-propylacetamide
CID 54658634
(3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659108
2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
CID 54660463
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide
CID 54658534
2-[(3R,6aS,8S,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658792
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54658108
(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658675

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide (CID 54659736) is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide is CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1.
What is the InChIKey of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?
The InChIKey is LGGFTYBQIURINE-XDNAFOTISA-N. The full InChI is InChI=1S/C20H34N2O6/c1-2-7-21-19(24)10-16-3-4-17-18(28-16)13-27-12-15(23)11-22(17)20(25)14-5-8-26-9-6-14/h14-18,23H,2-13H2,1H3,(H,21,24)/t15-,16+,17-,18+/m1/s1.
What are the key properties of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide has a molecular weight of 398.50 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide is sourced from PubChem (CID 54659736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).