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

C17H14N4O4 — CID 91626761

IUPAC3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H14N4O4/c18-8-13-16(20-5-4-19-13)25-12-3-6-21(9-12)17(22)11-1-2-14-15(7-11)24-10-23-14/h1-2,4-5,7,12H,3,6,9-10H2
InChIKeySJMYALVTSMSAPI-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.37
Rot. Bonds3

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

3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 91626761) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID91626761
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H14N4O4/c18-8-13-16(20-5-4-19-13)25-12-3-6-21(9-12)17(22)11-1-2-14-15(7-11)24-10-23-14/h1-2,4-5,7,12H,3,6,9-10H2
InChIKeySJMYALVTSMSAPI-UHFFFAOYSA-N
XLogP1.37
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627978
1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100756704
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636515
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
3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636584
3-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755951
3-[(3S)-1-(3-cyanobenzoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650587
3-[1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636445
1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 124891027
1,3-benzodioxol-5-yl-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 91627465
3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100754859

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 91626761) is 3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1OC1CCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is SJMYALVTSMSAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c18-8-13-16(20-5-4-19-13)25-12-3-6-21(9-12)17(22)11-1-2-14-15(7-11)24-10-23-14/h1-2,4-5,7,12H,3,6,9-10H2.
What are the key properties of 3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 338.32 g/mol, XLogP of 1.37, 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)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 91626761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).