2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide

C29H32N4O6 — CID 54658931

IUPAC2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H32N4O6/c34-21-17-33(29(36)25-16-30-12-13-31-25)26-11-10-24(39-27(26)19-37-18-21)14-28(35)32-15-20-6-8-23(9-7-20)38-22-4-2-1-3-5-22/h1-9,12-13,16,21,24,26-27,34H,10-11,14-15,17-19H2,(H,32,35)/t21-,24+,26+,27-/m1/s1
InChIKeyPYTZHGBIVUXMTM-JXHGYLODSA-N
MW532.60 g/mol
LogP2.72
Rot. Bonds7

About 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide

2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide (PubChem CID 54658931) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide
PubChem CID54658931
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H32N4O6/c34-21-17-33(29(36)25-16-30-12-13-31-25)26-11-10-24(39-27(26)19-37-18-21)14-28(35)32-15-20-6-8-23(9-7-20)38-22-4-2-1-3-5-22/h1-9,12-13,16,21,24,26-27,34H,10-11,14-15,17-19H2,(H,32,35)/t21-,24+,26+,27-/m1/s1
InChIKeyPYTZHGBIVUXMTM-JXHGYLODSA-N
XLogP2.72
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

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-[(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-[(4-fluorophenyl)methyl]acetamide
CID 54657880
2-[(3S,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide
CID 54658339
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,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,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,6aR,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
CID 118287799
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
CID 54657897
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
2-[(3S,6aS,8R,10aS)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54660254
2-[(3R,6aR,8R,10aR)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54660259
2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
CID 54658165

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide (CID 54658931) is 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide is O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide?
The InChIKey is PYTZHGBIVUXMTM-JXHGYLODSA-N. The full InChI is InChI=1S/C29H32N4O6/c34-21-17-33(29(36)25-16-30-12-13-31-25)26-11-10-24(39-27(26)19-37-18-21)14-28(35)32-15-20-6-8-23(9-7-20)38-22-4-2-1-3-5-22/h1-9,12-13,16,21,24,26-27,34H,10-11,14-15,17-19H2,(H,32,35)/t21-,24+,26+,27-/m1/s1.
What are the key properties of 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide?
2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide has a molecular weight of 532.60 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aS,8S,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-[(4-phenoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54658931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).