(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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

C23H23N7O4 — CID 58847249

IUPAC(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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
SMILESC[C@@H]1CN2c3ccc(-c4ncc(-c5ncc[nH]5)[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H23N7O4/c1-11-10-30-16-4-3-13(18-26-9-15(27-18)19-24-5-6-25-19)7-14(16)8-23(17(30)12(2)34-11)20(31)28-22(33)29-21(23)32/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,24,25)(H,26,27)(H2,28,29,31,32,33)/t11-,12+,17-/m1/s1
InChIKeyONWWAEYGERFBNQ-BWACUDIHSA-N
MW461.48 g/mol
LogP1.36
Rot. Bonds2

About (2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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 58847249) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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 CID58847249
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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
SMILESC[C@@H]1CN2c3ccc(-c4ncc(-c5ncc[nH]5)[nH]4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H23N7O4/c1-11-10-30-16-4-3-13(18-26-9-15(27-18)19-24-5-6-25-19)7-14(16)8-23(17(30)12(2)34-11)20(31)28-22(33)29-21(23)32/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,24,25)(H,26,27)(H2,28,29,31,32,33)/t11-,12+,17-/m1/s1
InChIKeyONWWAEYGERFBNQ-BWACUDIHSA-N
XLogP1.36
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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 58847249) is (2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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(-c4ncc(-c5ncc[nH]5)[nH]4)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)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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 ONWWAEYGERFBNQ-BWACUDIHSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-11-10-30-16-4-3-13(18-26-9-15(27-18)19-24-5-6-25-19)7-14(16)8-23(17(30)12(2)34-11)20(31)28-22(33)29-21(23)32/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,24,25)(H,26,27)(H2,28,29,31,32,33)/t11-,12+,17-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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 461.48 g/mol, XLogP of 1.36, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-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 58847249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).