(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

C21H23N3O4 — CID 134578657

IUPAC(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
SMILESCCC1(C#N)C[C@H]2C(=O)N(C3CC3)[C@H](C)C(=O)N2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O4/c1-3-21(10-22)9-15-20(26)23(14-5-6-14)12(2)19(25)24(15)18(21)13-4-7-16-17(8-13)28-11-27-16/h4,7-8,12,14-15,18H,3,5-6,9,11H2,1-2H3/t12-,15+,18+,21?/m1/s1
InChIKeyAAYQGBQJVWQAOL-OKWRLXOXSA-N
MW381.43 g/mol
LogP2.37
Rot. Bonds3

About (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

(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 (PubChem CID 134578657) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134578657
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(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
SMILESCCC1(C#N)C[C@H]2C(=O)N(C3CC3)[C@H](C)C(=O)N2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O4/c1-3-21(10-22)9-15-20(26)23(14-5-6-14)12(2)19(25)24(15)18(21)13-4-7-16-17(8-13)28-11-27-16/h4,7-8,12,14-15,18H,3,5-6,9,11H2,1-2H3/t12-,15+,18+,21?/m1/s1
InChIKeyAAYQGBQJVWQAOL-OKWRLXOXSA-N
XLogP2.37
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 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,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
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
(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
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
(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
(3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 142483224
(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
(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
2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 905019
(7S,8aS)-6-(1,3-benzodioxol-5-yl)-3-benzyl-7-isocyano-2,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123423792
(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 7357206

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1(C#N)C[C@H]2C(=O)N(C3CC3)[C@H](C)C(=O)N2[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (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?
The InChIKey is AAYQGBQJVWQAOL-OKWRLXOXSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-21(10-22)9-15-20(26)23(14-5-6-14)12(2)19(25)24(15)18(21)13-4-7-16-17(8-13)28-11-27-16/h4,7-8,12,14-15,18H,3,5-6,9,11H2,1-2H3/t12-,15+,18+,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134578657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).