(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

C17H15N3O4 — CID 142499091

IUPAC(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
SMILESC=C1NC(=O)[C@H]2C[C@@](C)(C#N)[C@@H](c3ccc4c(c3)OCO4)N2C1=O
InChIInChI=1S/C17H15N3O4/c1-9-16(22)20-11(15(21)19-9)6-17(2,7-18)14(20)10-3-4-12-13(5-10)24-8-23-12/h3-5,11,14H,1,6,8H2,2H3,(H,19,21)/t11-,14-,17+/m1/s1
InChIKeyCWUFVASJEPRZDJ-ZLENFMNRSA-N
MW325.32 g/mol
LogP1.23
Rot. Bonds1

About (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

(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 (PubChem CID 142499091) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142499091
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name(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
SMILESC=C1NC(=O)[C@H]2C[C@@](C)(C#N)[C@@H](c3ccc4c(c3)OCO4)N2C1=O
InChIInChI=1S/C17H15N3O4/c1-9-16(22)20-11(15(21)19-9)6-17(2,7-18)14(20)10-3-4-12-13(5-10)24-8-23-12/h3-5,11,14H,1,6,8H2,2H3,(H,19,21)/t11-,14-,17+/m1/s1
InChIKeyCWUFVASJEPRZDJ-ZLENFMNRSA-N
XLogP1.23
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
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
(1R,3S,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 118440164
(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
(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
4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 126565648
(1S,3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3,7-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 74220818
(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3,7-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 118440156
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile
CID 116841966
(3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 147789384
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1NC(=O)[C@H]2C[C@@](C)(C#N)[C@@H](c3ccc4c(c3)OCO4)N2C1=O.
What is the InChIKey of (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?
The InChIKey is CWUFVASJEPRZDJ-ZLENFMNRSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-9-16(22)20-11(15(21)19-9)6-17(2,7-18)14(20)10-3-4-12-13(5-10)24-8-23-12/h3-5,11,14H,1,6,8H2,2H3,(H,19,21)/t11-,14-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 325.32 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142499091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).