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

C25H37ClN2O4 — CID 54657939

IUPAC2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
SMILESO=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)NCC1CCCCC1
InChIInChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22-,23+,24-/m1/s1
InChIKeyUWGYAIIPASVTSB-JLLPCOHGSA-N
MW465.03 g/mol
LogP3.54
Rot. Bonds6

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

2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide (PubChem CID 54657939) has the molecular formula C25H37ClN2O4 and a molecular weight of 465.03 g/mol. Its IUPAC name is 2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
PubChem CID54657939
Molecular FormulaC25H37ClN2O4
Molecular Weight465.03 g/mol
Exact Mass464.24
IUPAC Name2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
SMILESO=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)NCC1CCCCC1
InChIInChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22-,23+,24-/m1/s1
InChIKeyUWGYAIIPASVTSB-JLLPCOHGSA-N
XLogP3.54
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.03
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(3R,6aR,8R,10aR)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54657938
2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone
CID 54660075
2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)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 54660541
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
(3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-N-(3,5-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660480
2-[(3R,6aR,8S,10aR)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 54659524
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-[(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,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-[(3R,6aS,8S,10aS)-1-(cyclopropylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide
CID 54660495
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
CID 54660629

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide (CID 54657939) is 2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide is O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)NCC1CCCCC1.
What is the InChIKey of 2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
The InChIKey is UWGYAIIPASVTSB-JLLPCOHGSA-N. The full InChI is InChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22-,23+,24-/m1/s1.
What are the key properties of 2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide?
2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 465.03 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 54657939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).