(3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

C18H31N3O6S — CID 163240261

IUPAC(3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCC[C@H]1C(=O)N(C2CCOCC2)CC2N1C(=O)[C@@H](CC(C)C)ON2S(C)(=O)=O
InChIInChI=1S/C18H31N3O6S/c1-5-14-17(22)19(13-6-8-26-9-7-13)11-16-20(14)18(23)15(10-12(2)3)27-21(16)28(4,24)25/h12-16H,5-11H2,1-4H3/t14-,15+,16?/m0/s1
InChIKeyMRAXPNWHNJFZOT-QMRHZFGWSA-N
MW417.53 g/mol
LogP0.56
Rot. Bonds5

About (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

(3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 163240261) has the molecular formula C18H31N3O6S and a molecular weight of 417.53 g/mol. Its IUPAC name is (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.

Molecular Properties

Compound Name(3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID163240261
Molecular FormulaC18H31N3O6S
Molecular Weight417.53 g/mol
Exact Mass417.19
IUPAC Name(3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCC[C@H]1C(=O)N(C2CCOCC2)CC2N1C(=O)[C@@H](CC(C)C)ON2S(C)(=O)=O
InChIInChI=1S/C18H31N3O6S/c1-5-14-17(22)19(13-6-8-26-9-7-13)11-16-20(14)18(23)15(10-12(2)3)27-21(16)28(4,24)25/h12-16H,5-11H2,1-4H3/t14-,15+,16?/m0/s1
InChIKeyMRAXPNWHNJFZOT-QMRHZFGWSA-N
XLogP0.56
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The IUPAC name of (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 163240261) is (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.
What is the SMILES notation for (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The canonical SMILES for (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CC[C@H]1C(=O)N(C2CCOCC2)CC2N1C(=O)[C@@H](CC(C)C)ON2S(C)(=O)=O.
What is the InChIKey of (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is MRAXPNWHNJFZOT-QMRHZFGWSA-N. The full InChI is InChI=1S/C18H31N3O6S/c1-5-14-17(22)19(13-6-8-26-9-7-13)11-16-20(14)18(23)15(10-12(2)3)27-21(16)28(4,24)25/h12-16H,5-11H2,1-4H3/t14-,15+,16?/m0/s1.
What are the key properties of (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
(3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 417.53 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 163240261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).