2-[(3R,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-ethylacetamide

C19H27N3O5 — CID 54660187

IUPAC2-[(3R,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-ethylacetamide
SMILESCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1
InChIInChI=1S/C19H27N3O5/c1-2-21-18(24)8-15-5-6-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-4-3-7-20-9-13/h3-4,7,9,14-17,23H,2,5-6,8,10-12H2,1H3,(H,21,24)/t14-,15+,16-,17+/m1/s1
InChIKeyOSTXBBBXOSEBLK-TWMKSMIVSA-N
MW377.44 g/mol
LogP0.36
Rot. Bonds4

About 2-[(3R,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-ethylacetamide

2-[(3R,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-ethylacetamide (PubChem CID 54660187) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(3R,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-ethylacetamide.

Molecular Properties

Compound Name2-[(3R,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-ethylacetamide
PubChem CID54660187
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name2-[(3R,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-ethylacetamide
SMILESCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1
InChIInChI=1S/C19H27N3O5/c1-2-21-18(24)8-15-5-6-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-4-3-7-20-9-13/h3-4,7,9,14-17,23H,2,5-6,8,10-12H2,1H3,(H,21,24)/t14-,15+,16-,17+/m1/s1
InChIKeyOSTXBBBXOSEBLK-TWMKSMIVSA-N
XLogP0.36
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,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-ethylacetamide with MolForge

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Related Compounds

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
2-[(3R,6aR,8R,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-(cyclopropylmethyl)acetamide
CID 54658966
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
2-[(3R,6aR,8R,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-[(4-phenylphenyl)methyl]acetamide
CID 54659626
2-[(3R,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-[(4-phenylphenyl)methyl]acetamide
CID 54659632
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-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
CID 54660121
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
CID 54658055
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide
CID 54659988
(3S,6aS,8S,10aS)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658892
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
CID 54659341
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
CID 54659339

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,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-ethylacetamide?
The IUPAC name of 2-[(3R,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-ethylacetamide (CID 54660187) is 2-[(3R,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-ethylacetamide.
What is the SMILES notation for 2-[(3R,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-ethylacetamide?
The canonical SMILES for 2-[(3R,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-ethylacetamide is CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1.
What is the InChIKey of 2-[(3R,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-ethylacetamide?
The InChIKey is OSTXBBBXOSEBLK-TWMKSMIVSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-2-21-18(24)8-15-5-6-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-4-3-7-20-9-13/h3-4,7,9,14-17,23H,2,5-6,8,10-12H2,1H3,(H,21,24)/t14-,15+,16-,17+/m1/s1.
What are the key properties of 2-[(3R,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-ethylacetamide?
2-[(3R,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-ethylacetamide has a molecular weight of 377.44 g/mol, XLogP of 0.36, 4 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-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide is sourced from PubChem (CID 54660187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).