(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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

C69H73N13O16S — CID 159388088

About (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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

(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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 (PubChem CID 159388088) has the molecular formula C69H73N13O16S and a molecular weight of 1372.48 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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.

Molecular Properties

• Compound Name: (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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
• PubChem CID: 159388088
• Molecular Formula: C69H73N13O16S
• Molecular Weight: 1372.48 g/mol
• Exact Mass: 1371.50
• IUPAC Name: (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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
• SMILES: C[C@@H]1CN2c3ccc(C(=O)CCc4ncc[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C23H25N5O5.C23H24N4O6.C23H24N4O5S/c1-12-11-28-16-4-3-14(17(29)5-6-18-24-7-8-25-18)9-15(16)10-23(19(28)13(2)33-12)20(30)26-22(32)27-21(23)31;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-32-18)9-15(16)10-23(19(27)13(2)33-12)20(29)25-22(31)26-21(23)30;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-33-18)9-15(16)10-23(19(27)13(2)32-12)20(29)25-22(31)26-21(23)30/h3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H,24,25)(H2,26,27,30,31,32);2*3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H2,25,26,29,30,31)/t3*12-,13+,19-/m111/s1
• InChIKey: LLTKGNQPXNNKSI-GQGWPJMCSA-N
• XLogP: 4.35
• TPSA: 382.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.48
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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?

The IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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 159388088) is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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.

What is the SMILES notation for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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?

The canonical SMILES for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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 is C[C@@H]1CN2c3ccc(C(=O)CCc4ncc[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4ncco4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.C[C@@H]1CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.

What is the InChIKey of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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?

The InChIKey is LLTKGNQPXNNKSI-GQGWPJMCSA-N. The full InChI is InChI=1S/C23H25N5O5.C23H24N4O6.C23H24N4O5S/c1-12-11-28-16-4-3-14(17(29)5-6-18-24-7-8-25-18)9-15(16)10-23(19(28)13(2)33-12)20(30)26-22(32)27-21(23)31;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-32-18)9-15(16)10-23(19(27)13(2)33-12)20(29)25-22(31)26-21(23)30;1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-33-18)9-15(16)10-23(19(27)13(2)32-12)20(29)25-22(31)26-21(23)30/h3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H,24,25)(H2,26,27,30,31,32);2*3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H2,25,26,29,30,31)/t3*12-,13+,19-/m111/s1.

What are the key properties of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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?

(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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 has a molecular weight of 1372.48 g/mol, XLogP of 4.35, 12 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-oxazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[3-(1H-imidazol-2-yl)propanoyl]-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 is sourced from PubChem (CID 159388088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).