3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C19H18N4O4 — CID 91626778

IUPAC3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCC1Oc2ccccc2OC1C(=O)N1CCC(Oc2nccnc2C#N)C1
InChIInChI=1S/C19H18N4O4/c1-12-17(27-16-5-3-2-4-15(16)25-12)19(24)23-9-6-13(11-23)26-18-14(10-20)21-7-8-22-18/h2-5,7-8,12-13,17H,6,9,11H2,1H3
InChIKeyXMAGREGPYQLIER-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.56
Rot. Bonds3

About 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 91626778) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID91626778
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCC1Oc2ccccc2OC1C(=O)N1CCC(Oc2nccnc2C#N)C1
InChIInChI=1S/C19H18N4O4/c1-12-17(27-16-5-3-2-4-15(16)25-12)19(24)23-9-6-13(11-23)26-18-14(10-20)21-7-8-22-18/h2-5,7-8,12-13,17H,6,9,11H2,1H3
InChIKeyXMAGREGPYQLIER-UHFFFAOYSA-N
XLogP1.56
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100900734
3-[(3R)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 124859270
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 90636998
3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100754859
(2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 100748728
3-[(3S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650116
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257363
3-(1-propanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636478
3-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755951
3-[1-(2-phenoxypropanoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636556
3-[(3R)-1-[(2R)-2-phenylbutanoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100754753
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566437

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 91626778) is 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is CC1Oc2ccccc2OC1C(=O)N1CCC(Oc2nccnc2C#N)C1.
What is the InChIKey of 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is XMAGREGPYQLIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-17(27-16-5-3-2-4-15(16)25-12)19(24)23-9-6-13(11-23)26-18-14(10-20)21-7-8-22-18/h2-5,7-8,12-13,17H,6,9,11H2,1H3.
What are the key properties of 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 366.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 91626778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).