(2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione

C19H22N2O6S — CID 58228580

IUPAC(2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3ccc(S(C)(=O)=O)cc3C[C@@]3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C19H22N2O6S/c1-10-9-21-14-5-4-13(28(3,25)26)6-12(14)8-19(17(21)11(2)27-10)15(22)7-16(23)20-18(19)24/h4-6,10-11,17H,7-9H2,1-3H3,(H,20,23,24)/t10-,11+,17-,19-/m1/s1
InChIKeyHHDGQBYWOHFQTF-BKSPZVJESA-N
MW406.46 g/mol
LogP0.23
Rot. Bonds1

About (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione

(2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione (PubChem CID 58228580) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione.

Molecular Properties

Compound Name(2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
PubChem CID58228580
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3ccc(S(C)(=O)=O)cc3C[C@@]3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C19H22N2O6S/c1-10-9-21-14-5-4-13(28(3,25)26)6-12(14)8-19(17(21)11(2)27-10)15(22)7-16(23)20-18(19)24/h4-6,10-11,17H,7-9H2,1-3H3,(H,20,23,24)/t10-,11+,17-,19-/m1/s1
InChIKeyHHDGQBYWOHFQTF-BKSPZVJESA-N
XLogP0.23
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,4aS,5S)-8-bromo-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 58228610
(2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 58228584
2',4'-dimethyl-8'-methylsulfanylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 18455539
(2'R,4'S,4'aS)-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 7642115
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-methylsulfinylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 58847192
(2'R,4'S,4'aS)-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carbonitrile
CID 58847060
(4aR)-2-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;(4aR)-4-methyl-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 158092654
(2R,4S,4aS)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione;1,3-diazinane-2,4,6-trione;(2R,6S)-2,6-dimethylmorpholine;2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzaldehyde;ethane;2-fluorobenzaldehyde
CID 160658680
2',4'-dimethyl-8'-nitro-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4887861
(2'S,4'S,4'aR)-2,2,2',4'-tetramethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 11912665
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 68709088
(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 11910581

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?
The IUPAC name of (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione (CID 58228580) is (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione.
What is the SMILES notation for (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?
The canonical SMILES for (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione is C[C@@H]1CN2c3ccc(S(C)(=O)=O)cc3C[C@@]3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?
The InChIKey is HHDGQBYWOHFQTF-BKSPZVJESA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-10-9-21-14-5-4-13(28(3,25)26)6-12(14)8-19(17(21)11(2)27-10)15(22)7-16(23)20-18(19)24/h4-6,10-11,17H,7-9H2,1-3H3,(H,20,23,24)/t10-,11+,17-,19-/m1/s1.
What are the key properties of (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?
(2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione has a molecular weight of 406.46 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aS,5S)-2,4-dimethyl-8-methylsulfonylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 58228580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).