(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

C27H41N3O5 — CID 54658492

IUPAC(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
SMILESCCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21
InChIInChI=1S/C27H41N3O5/c1-2-12-28-27(33)30-17-22(31)18-34-19-25-24(30)9-8-23(35-25)16-26(32)29-13-10-21(11-14-29)15-20-6-4-3-5-7-20/h3-7,21-25,31H,2,8-19H2,1H3,(H,28,33)/t22-,23+,24-,25+/m1/s1
InChIKeyOEHXBVIJAZNHFS-RCTAOEEJSA-N
MW487.64 g/mol
LogP2.59
Rot. Bonds6

About (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

(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 (PubChem CID 54658492) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54658492
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Name(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
SMILESCCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21
InChIInChI=1S/C27H41N3O5/c1-2-12-28-27(33)30-17-22(31)18-34-19-25-24(30)9-8-23(35-25)16-26(32)29-13-10-21(11-14-29)15-20-6-4-3-5-7-20/h3-7,21-25,31H,2,8-19H2,1H3,(H,28,33)/t22-,23+,24-,25+/m1/s1
InChIKeyOEHXBVIJAZNHFS-RCTAOEEJSA-N
XLogP2.59
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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]-1-(4-benzylpiperidin-1-yl)ethanone
CID 54659237
(3S,6aS,8S,10aS)-8-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-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 54658081
2-[(3R,6aR,8R,10aR)-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]-1-(4-benzylpiperidin-1-yl)ethanone
CID 54657822
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
(3S,6aS,8S,10aS)-8-[2-[(3,4-dichlorophenyl)methylamino]-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 54658312
(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
2-[(3R,6aS,8R,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-propylacetamide
CID 54658793
(3R,6aR,8R,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658664
(3R,6aS,8S,10aS)-3-hydroxy-8-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658720
2-[(3R,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-methylpiperazin-1-yl)ethanone
CID 54657933
(3S,6aS,8R,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-(2-oxo-2-piperidin-1-ylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659091
(3S,6aS,8R,10aS)-3-hydroxy-N-(4-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658184

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21.
What is the InChIKey of (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?
The InChIKey is OEHXBVIJAZNHFS-RCTAOEEJSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-2-12-28-27(33)30-17-22(31)18-34-19-25-24(30)9-8-23(35-25)16-26(32)29-13-10-21(11-14-29)15-20-6-4-3-5-7-20/h3-7,21-25,31H,2,8-19H2,1H3,(H,28,33)/t22-,23+,24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.64 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54658492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).