(4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione

C18H22N2O4 — CID 95401143

IUPAC(4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
SMILESCN1CCN2c3ccccc3CC3(C(=O)OC(C)(C)OC3=O)[C@H]2C1
InChIInChI=1S/C18H22N2O4/c1-17(2)23-15(21)18(16(22)24-17)10-12-6-4-5-7-13(12)20-9-8-19(3)11-14(18)20/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1
InChIKeyZLHFFORHYABAEU-CQSZACIVSA-N
MW330.38 g/mol
LogP1.19
Rot. Bonds

About (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione

(4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione (PubChem CID 95401143) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione.

Molecular Properties

Compound Name(4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
PubChem CID95401143
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
SMILESCN1CCN2c3ccccc3CC3(C(=O)OC(C)(C)OC3=O)[C@H]2C1
InChIInChI=1S/C18H22N2O4/c1-17(2)23-15(21)18(16(22)24-17)10-12-6-4-5-7-13(12)20-9-8-19(3)11-14(18)20/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1
InChIKeyZLHFFORHYABAEU-CQSZACIVSA-N
XLogP1.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione with MolForge

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Related Compounds

(4'aS)-3'-(2,3-dimethylphenyl)-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
CID 124812318
(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7642755
(4'aS,5R)-1-(4-fluorophenyl)-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7678255
9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 4874615
5',5'-dimethyl-3-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,2'-cyclohexane]-1',3'-dione
CID 4874080
(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 25356854
(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
3'-[(4-fluorophenyl)methyl]-9'-methoxy-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
CID 42801018
7'-chloro-3'-methyl-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4973572
3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4974735
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
(5S)-3-methyl-8-nitro-6'-sulfanylidenespiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,3'-piperidine]-2',4'-dione
CID 58228600

Frequently Asked Questions

What is the IUPAC name of (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione?
The IUPAC name of (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione (CID 95401143) is (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione.
What is the SMILES notation for (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione?
The canonical SMILES for (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione is CN1CCN2c3ccccc3CC3(C(=O)OC(C)(C)OC3=O)[C@H]2C1.
What is the InChIKey of (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione?
The InChIKey is ZLHFFORHYABAEU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-17(2)23-15(21)18(16(22)24-17)10-12-6-4-5-7-13(12)20-9-8-19(3)11-14(18)20/h4-7,14H,8-11H2,1-3H3/t14-/m1/s1.
What are the key properties of (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione?
(4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione has a molecular weight of 330.38 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione is sourced from PubChem (CID 95401143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).