2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide

C26H33ClN2O5 — CID 54658352

IUPAC2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCOc1ccc(CN2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4Cl)CC[C@H]32)cc1
InChIInChI=1S/C26H33ClN2O5/c1-32-21-8-6-18(7-9-21)14-29-15-20(30)16-33-17-25-24(29)11-10-22(34-25)12-26(31)28-13-19-4-2-3-5-23(19)27/h2-9,20,22,24-25,30H,10-17H2,1H3,(H,28,31)/t20-,22-,24-,25+/m1/s1
InChIKeyFMGCLGUGILVTAF-ZUUNWQIRSA-N
MW489.01 g/mol
LogP3.16
Rot. Bonds7

About 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide

2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 54658352) has the molecular formula C26H33ClN2O5 and a molecular weight of 489.01 g/mol. Its IUPAC name is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID54658352
Molecular FormulaC26H33ClN2O5
Molecular Weight489.01 g/mol
Exact Mass488.21
IUPAC Name2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCOc1ccc(CN2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4Cl)CC[C@H]32)cc1
InChIInChI=1S/C26H33ClN2O5/c1-32-21-8-6-18(7-9-21)14-29-15-20(30)16-33-17-25-24(29)11-10-22(34-25)12-26(31)28-13-19-4-2-3-5-23(19)27/h2-9,20,22,24-25,30H,10-17H2,1H3,(H,28,31)/t20-,22-,24-,25+/m1/s1
InChIKeyFMGCLGUGILVTAF-ZUUNWQIRSA-N
XLogP3.16
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.01
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[(3R,6aR,8S,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54660364
2-[(3S,6aR,8S,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54660357
2-[(3R,6aS,8R,10aS)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54660358
2-[(3R,6aR,8R,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54660359
2-[(3S,6aR,8S,10aR)-1-benzyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54660252
2-[(3S,6aS,8S,10aS)-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-[(2-chlorophenyl)methyl]acetamide
CID 54658837
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54657687
2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54659305
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 54657981
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54658039
2-[(3S,6aR,8R,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 54658779
(3S,6aS,8R,10aS)-3-hydroxy-N-(4-methoxyphenyl)-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660218

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide (CID 54658352) is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide is COc1ccc(CN2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4Cl)CC[C@H]32)cc1.
What is the InChIKey of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is FMGCLGUGILVTAF-ZUUNWQIRSA-N. The full InChI is InChI=1S/C26H33ClN2O5/c1-32-21-8-6-18(7-9-21)14-29-15-20(30)16-33-17-25-24(29)11-10-22(34-25)12-26(31)28-13-19-4-2-3-5-23(19)27/h2-9,20,22,24-25,30H,10-17H2,1H3,(H,28,31)/t20-,22-,24-,25+/m1/s1.
What are the key properties of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide?
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 489.01 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 54658352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).