(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

C20H21N3O4 — CID 144616446

IUPAC(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
SMILESC[C@@H]1C(=O)N2C(c3ccc4c(c3)OCO4)[C@@](C)(C#N)C[C@H]2C(=O)N1C1CC1
InChIInChI=1S/C20H21N3O4/c1-11-18(24)23-14(19(25)22(11)13-4-5-13)8-20(2,9-21)17(23)12-3-6-15-16(7-12)27-10-26-15/h3,6-7,11,13-14,17H,4-5,8,10H2,1-2H3/t11-,14+,17?,20-/m1/s1
InChIKeyZKGIBTLWXXEHRF-FVIQAZRISA-N
MW367.41 g/mol
LogP1.98
Rot. Bonds2

About (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

(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 (PubChem CID 144616446) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144616446
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(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
SMILESC[C@@H]1C(=O)N2C(c3ccc4c(c3)OCO4)[C@@](C)(C#N)C[C@H]2C(=O)N1C1CC1
InChIInChI=1S/C20H21N3O4/c1-11-18(24)23-14(19(25)22(11)13-4-5-13)8-20(2,9-21)17(23)12-3-6-15-16(7-12)27-10-26-15/h3,6-7,11,13-14,17H,4-5,8,10H2,1-2H3/t11-,14+,17?,20-/m1/s1
InChIKeyZKGIBTLWXXEHRF-FVIQAZRISA-N
XLogP1.98
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)N2C(c3ccc4c(c3)OCO4)[C@@](C)(C#N)C[C@H]2C(=O)N1C1CC1.
What is the InChIKey of (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?
The InChIKey is ZKGIBTLWXXEHRF-FVIQAZRISA-N. The full InChI is InChI=1S/C20H21N3O4/c1-11-18(24)23-14(19(25)22(11)13-4-5-13)8-20(2,9-21)17(23)12-3-6-15-16(7-12)27-10-26-15/h3,6-7,11,13-14,17H,4-5,8,10H2,1-2H3/t11-,14+,17?,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.41 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144616446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).