2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C27H32N2O5 — CID 54659262

IUPAC2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)N1CCc2ccccc2C1
InChIInChI=1S/C27H32N2O5/c30-22-16-29(27(32)20-7-2-1-3-8-20)24-11-10-23(34-25(24)18-33-17-22)14-26(31)28-13-12-19-6-4-5-9-21(19)15-28/h1-9,22-25,30H,10-18H2/t22-,23-,24-,25+/m1/s1
InChIKeyLTTUTHMIGOWVMN-VPBXCIAMSA-N
MW464.56 g/mol
LogP2.41
Rot. Bonds3

About 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 54659262) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID54659262
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)N1CCc2ccccc2C1
InChIInChI=1S/C27H32N2O5/c30-22-16-29(27(32)20-7-2-1-3-8-20)24-11-10-23(34-25(24)18-33-17-22)14-26(31)28-13-12-19-6-4-5-9-21(19)15-28/h1-9,22-25,30H,10-18H2/t22-,23-,24-,25+/m1/s1
InChIKeyLTTUTHMIGOWVMN-VPBXCIAMSA-N
XLogP2.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,6aR,8R,10aR)-1-benzoyl-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 54658433
2-[(3R,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 54658212
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 54657692
2-[(3R,6aR,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 118284637
2-[(3R,6aS,8R,10aS)-1-(4-fluorobenzoyl)-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 54659902
2-[(3S,6aR,8S,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]-1-(4-phenylpiperazin-1-yl)ethanone
CID 54659086
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 54658119
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
CID 54657632
(3R,6aR,8S,10aR)-8-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658492
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
CID 54659341
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
CID 54659339
2-[(3R,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-ethylacetamide
CID 54660187

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 54659262) is 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is LTTUTHMIGOWVMN-VPBXCIAMSA-N. The full InChI is InChI=1S/C27H32N2O5/c30-22-16-29(27(32)20-7-2-1-3-8-20)24-11-10-23(34-25(24)18-33-17-22)14-26(31)28-13-12-19-6-4-5-9-21(19)15-28/h1-9,22-25,30H,10-18H2/t22-,23-,24-,25+/m1/s1.
What are the key properties of 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 464.56 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 54659262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).