3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C22H19N5O6 — CID 5299513

IUPAC3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C(=O)N1
InChIInChI=1S/C22H19N5O6/c28-18(13-4-2-1-3-5-13)25-8-9-26-16-7-6-15(27(32)33)10-14(16)11-22(17(26)12-25)19(29)23-21(31)24-20(22)30/h1-7,10,17H,8-9,11-12H2,(H2,23,24,29,30,31)
InChIKeyCFZUBUQZSDXGJP-UHFFFAOYSA-N
MW449.42 g/mol
LogP0.83
Rot. Bonds2

About 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 5299513) has the molecular formula C22H19N5O6 and a molecular weight of 449.42 g/mol. Its IUPAC name is 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID5299513
Molecular FormulaC22H19N5O6
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C(=O)N1
InChIInChI=1S/C22H19N5O6/c28-18(13-4-2-1-3-5-13)25-8-9-26-16-7-6-15(27(32)33)10-14(16)11-22(17(26)12-25)19(29)23-21(31)24-20(22)30/h1-7,10,17H,8-9,11-12H2,(H2,23,24,29,30,31)
InChIKeyCFZUBUQZSDXGJP-UHFFFAOYSA-N
XLogP0.83
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 5299513) is 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C(=O)N1.
What is the InChIKey of 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is CFZUBUQZSDXGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O6/c28-18(13-4-2-1-3-5-13)25-8-9-26-16-7-6-15(27(32)33)10-14(16)11-22(17(26)12-25)19(29)23-21(31)24-20(22)30/h1-7,10,17H,8-9,11-12H2,(H2,23,24,29,30,31).
What are the key properties of 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 449.42 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 5299513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).