3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile

C18H16N4O4 — CID 91627978

IUPAC3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H16N4O4/c19-9-14-17(21-6-5-20-14)26-13-2-1-7-22(10-13)18(23)12-3-4-15-16(8-12)25-11-24-15/h3-6,8,13H,1-2,7,10-11H2
InChIKeyPXTHSXBNGRXPGN-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.76
Rot. Bonds3

About 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 91627978) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID91627978
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H16N4O4/c19-9-14-17(21-6-5-20-14)26-13-2-1-7-22(10-13)18(23)12-3-4-15-16(8-12)25-11-24-15/h3-6,8,13H,1-2,7,10-11H2
InChIKeyPXTHSXBNGRXPGN-UHFFFAOYSA-N
XLogP1.76
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626761
3-[(3S)-1-(3-cyanobenzoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650587
3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627966
1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100756704
1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122161050
3-[1-(6-ethoxypyridine-3-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628047
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636515
3-[(3S)-1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650696
3-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650467
3-[(3S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650116
3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636527
3-[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636546

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile (CID 91627978) is 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1OC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is PXTHSXBNGRXPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c19-9-14-17(21-6-5-20-14)26-13-2-1-7-22(10-13)18(23)12-3-4-15-16(8-12)25-11-24-15/h3-6,8,13H,1-2,7,10-11H2.
What are the key properties of 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 352.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 91627978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).