2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide

C21H29N3O5 — CID 54658743

IUPAC2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1)NC1CCC1
InChIInChI=1S/C21H29N3O5/c25-15-11-24(21(27)17-6-1-2-9-22-17)18-8-7-16(29-19(18)13-28-12-15)10-20(26)23-14-4-3-5-14/h1-2,6,9,14-16,18-19,25H,3-5,7-8,10-13H2,(H,23,26)/t15-,16-,18-,19+/m0/s1
InChIKeyPBSPTXLCKNYIOO-PBWTXFEYSA-N
MW403.48 g/mol
LogP0.89
Rot. Bonds4

About 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide

2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide (PubChem CID 54658743) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide.

Molecular Properties

Compound Name2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
PubChem CID54658743
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1)NC1CCC1
InChIInChI=1S/C21H29N3O5/c25-15-11-24(21(27)17-6-1-2-9-22-17)18-8-7-16(29-19(18)13-28-12-15)10-20(26)23-14-4-3-5-14/h1-2,6,9,14-16,18-19,25H,3-5,7-8,10-13H2,(H,23,26)/t15-,16-,18-,19+/m0/s1
InChIKeyPBSPTXLCKNYIOO-PBWTXFEYSA-N
XLogP0.89
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide?
The IUPAC name of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide (CID 54658743) is 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide.
What is the SMILES notation for 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide?
The canonical SMILES for 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide is O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1)NC1CCC1.
What is the InChIKey of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide?
The InChIKey is PBSPTXLCKNYIOO-PBWTXFEYSA-N. The full InChI is InChI=1S/C21H29N3O5/c25-15-11-24(21(27)17-6-1-2-9-22-17)18-8-7-16(29-19(18)13-28-12-15)10-20(26)23-14-4-3-5-14/h1-2,6,9,14-16,18-19,25H,3-5,7-8,10-13H2,(H,23,26)/t15-,16-,18-,19+/m0/s1.
What are the key properties of 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide?
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide has a molecular weight of 403.48 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide is sourced from PubChem (CID 54658743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).