(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

C25H28N2O4 — CID 124812318

IUPAC(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
SMILESCc1cccc(N2CCN3c4ccccc4CC4(C(=O)OC(C)(C)OC4=O)[C@H]3C2)c1C
InChIInChI=1S/C25H28N2O4/c1-16-8-7-11-19(17(16)2)26-12-13-27-20-10-6-5-9-18(20)14-25(21(27)15-26)22(28)30-24(3,4)31-23(25)29/h5-11,21H,12-15H2,1-4H3/t21-/m1/s1
InChIKeyDPKHIZVWJFFYTG-OAQYLSRUSA-N
MW420.51 g/mol
LogP3.38
Rot. Bonds1

About (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

(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 (PubChem CID 124812318) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124812318
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(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
SMILESCc1cccc(N2CCN3c4ccccc4CC4(C(=O)OC(C)(C)OC4=O)[C@H]3C2)c1C
InChIInChI=1S/C25H28N2O4/c1-16-8-7-11-19(17(16)2)26-12-13-27-20-10-6-5-9-18(20)14-25(21(27)15-26)22(28)30-24(3,4)31-23(25)29/h5-11,21H,12-15H2,1-4H3/t21-/m1/s1
InChIKeyDPKHIZVWJFFYTG-OAQYLSRUSA-N
XLogP3.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3'-(2,3-dimethylphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4886382
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)-3'-(2-methoxyphenyl)-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 124818016
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
1-(4-chlorophenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4890791
(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
(4'aR,5R)-1-butyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 2041133
(4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7011692
(4aR,5S)-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823715
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one
CID 110383358

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(N2CCN3c4ccccc4CC4(C(=O)OC(C)(C)OC4=O)[C@H]3C2)c1C.
What is the InChIKey of (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?
The InChIKey is DPKHIZVWJFFYTG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-8-7-11-19(17(16)2)26-12-13-27-20-10-6-5-9-18(20)14-25(21(27)15-26)22(28)30-24(3,4)31-23(25)29/h5-11,21H,12-15H2,1-4H3/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.51 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124812318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).