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

C26H41N3O5 — CID 54658601

IUPAC2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1
InChIInChI=1S/C26H41N3O5/c30-22-18-29(12-9-21-5-2-1-3-6-21)24-8-7-23(34-25(24)20-33-19-22)17-26(31)27-10-4-11-28-13-15-32-16-14-28/h1-3,5-6,22-25,30H,4,7-20H2,(H,27,31)/t22-,23-,24-,25+/m1/s1
InChIKeyBOUUMTCEQSQTHX-VPBXCIAMSA-N
MW475.63 g/mol
LogP1.07
Rot. Bonds9

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

2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 54658601) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID54658601
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Name2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1
InChIInChI=1S/C26H41N3O5/c30-22-18-29(12-9-21-5-2-1-3-6-21)24-8-7-23(34-25(24)20-33-19-22)17-26(31)27-10-4-11-28-13-15-32-16-14-28/h1-3,5-6,22-25,30H,4,7-20H2,(H,27,31)/t22-,23-,24-,25+/m1/s1
InChIKeyBOUUMTCEQSQTHX-VPBXCIAMSA-N
XLogP1.07
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

(3R,6aR,8R,10aR)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-N-phenyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659769
(3S,6aR,8R,10aR)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 53382785
(3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658711
2-[(3S,6aR,8S,10aR)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
CID 54659530
2-[(3R,6aR,8S,10aR)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54659426
2-[(3R,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54659420
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54659479
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
CID 54658983
2-[(3R,6aS,8R,10aS)-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-phenylethyl)acetamide
CID 54658550
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
(3R,6aR,8R,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658347
(3S,6aS,8R,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658344

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 54658601) is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide is O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCCCN1CCOCC1.
What is the InChIKey of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is BOUUMTCEQSQTHX-VPBXCIAMSA-N. The full InChI is InChI=1S/C26H41N3O5/c30-22-18-29(12-9-21-5-2-1-3-6-21)24-8-7-23(34-25(24)20-33-19-22)17-26(31)27-10-4-11-28-13-15-32-16-14-28/h1-3,5-6,22-25,30H,4,7-20H2,(H,27,31)/t22-,23-,24-,25+/m1/s1.
What are the key properties of 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 475.63 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 54658601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).