6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile

C21H25N3O4 — CID 154394765

IUPAC6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCCCCN1C(=O)C2CC(C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)C1C
InChIInChI=1S/C21H25N3O4/c1-4-5-8-23-13(2)19(25)24-15(20(23)26)10-21(3,11-22)18(24)14-6-7-16-17(9-14)28-12-27-16/h6-7,9,13,15,18H,4-5,8,10,12H2,1-3H3
InChIKeyQKWLIQJSNYFRAJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.62
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile

6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 154394765) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID154394765
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCCCCN1C(=O)C2CC(C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)C1C
InChIInChI=1S/C21H25N3O4/c1-4-5-8-23-13(2)19(25)24-15(20(23)26)10-21(3,11-22)18(24)14-6-7-16-17(9-14)28-12-27-16/h6-7,9,13,15,18H,4-5,8,10,12H2,1-3H3
InChIKeyQKWLIQJSNYFRAJ-UHFFFAOYSA-N
XLogP2.62
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile with MolForge

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Related Compounds

(3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616446
(3R,6S,7S)-6-(1,3-benzodioxol-5-yl)-3-(disulfanyl)-2,3,7-trimethyl-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565723
(3R,6S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-ethyl-3-methyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 134578657
(6R,7R,8aR)-6-(1,3-benzodioxol-5-yl)-7-methyl-3-methylidene-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 142499091
methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 118440219
(3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 134578593
(3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616466
(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123436316
4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile
CID 23655616
(3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126565960
(7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616515
(1R,3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440171

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 154394765) is 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile is CCCCN1C(=O)C2CC(C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)C1C.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is QKWLIQJSNYFRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-5-8-23-13(2)19(25)24-15(20(23)26)10-21(3,11-22)18(24)14-6-7-16-17(9-14)28-12-27-16/h6-7,9,13,15,18H,4-5,8,10,12H2,1-3H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 383.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 154394765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).