(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

C22H31Cl2N3O5 — CID 54658312

IUPAC(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
SMILESCCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@@H]21
InChIInChI=1S/C22H31Cl2N3O5/c1-2-7-25-22(30)27-11-15(28)12-31-13-20-19(27)6-4-16(32-20)9-21(29)26-10-14-3-5-17(23)18(24)8-14/h3,5,8,15-16,19-20,28H,2,4,6-7,9-13H2,1H3,(H,25,30)(H,26,29)/t15-,16-,19-,20+/m0/s1
InChIKeyUXFZTUSXOQXWDV-CPLUKWAASA-N
MW488.41 g/mol
LogP2.73
Rot. Bonds6

About (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

(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 (PubChem CID 54658312) has the molecular formula C22H31Cl2N3O5 and a molecular weight of 488.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54658312
Molecular FormulaC22H31Cl2N3O5
Molecular Weight488.41 g/mol
Exact Mass487.16
IUPAC Name(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
SMILESCCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@@H]21
InChIInChI=1S/C22H31Cl2N3O5/c1-2-7-25-22(30)27-11-15(28)12-31-13-20-19(27)6-4-16(32-20)9-21(29)26-10-14-3-5-17(23)18(24)8-14/h3,5,8,15-16,19-20,28H,2,4,6-7,9-13H2,1H3,(H,25,30)(H,26,29)/t15-,16-,19-,20+/m0/s1
InChIKeyUXFZTUSXOQXWDV-CPLUKWAASA-N
XLogP2.73
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658675
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
(3R,6aR,8S,10aR)-N-(3,4-dichlorophenyl)-8-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659288
(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
(3R,6aR,8R,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659030
2-[(3R,6aS,8R,10aS)-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-[(3,4-dichlorophenyl)methyl]acetamide
CID 54658175
(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
(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
2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658190
(3R,6aS,8R,10aS)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54657923
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54659736

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is UXFZTUSXOQXWDV-CPLUKWAASA-N. The full InChI is InChI=1S/C22H31Cl2N3O5/c1-2-7-25-22(30)27-11-15(28)12-31-13-20-19(27)6-4-16(32-20)9-21(29)26-10-14-3-5-17(23)18(24)8-14/h3,5,8,15-16,19-20,28H,2,4,6-7,9-13H2,1H3,(H,25,30)(H,26,29)/t15-,16-,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54658312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).