(3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C21H31N3O6 — CID 54657799

IUPAC(3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N(C)C)CC[C@@H]32)c1
InChIInChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17-,18-,19+/m0/s1
InChIKeySSPYWNJKRFMGCQ-DSLXNQLJSA-N
MW421.49 g/mol
LogP1.31
Rot. Bonds4

About (3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-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-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 54657799) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is (3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-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-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
PubChem CID54657799
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name(3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N(C)C)CC[C@@H]32)c1
InChIInChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17-,18-,19+/m0/s1
InChIKeySSPYWNJKRFMGCQ-DSLXNQLJSA-N
XLogP1.31
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-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

(3S,6aS,8S,10aS)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658892
(3S,6aS,8S,10aS)-8-[2-(cyclopentylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659539
(3R,6aR,8R,10aR)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658954
(3R,6aR,8S,10aR)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658957
(3S,6aS,8R,10aS)-3-hydroxy-N-(4-methoxyphenyl)-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660218
(3S,6aR,8S,10aR)-3-hydroxy-N-(4-methoxyphenyl)-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660215
(3R,6aR,8R,10aR)-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 54658179
(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
(3S,6aS,8R,10aS)-3-hydroxy-N-(4-methoxyphenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54660229
(3R,6aR,8R,10aR)-N-(3-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 54658570
2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
CID 54660463
(3S,6aR,8R,10aR)-N-(3-fluorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659276

Frequently Asked Questions

What is the IUPAC name of (3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-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-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 54657799) is (3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-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-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-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-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N(C)C)CC[C@@H]32)c1.
What is the InChIKey of (3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The InChIKey is SSPYWNJKRFMGCQ-DSLXNQLJSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17-,18-,19+/m0/s1.
What are the key properties of (3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-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-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 54657799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).