3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C18H18N4O4 — CID 90636515

IUPAC3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1ccc(C(=O)N2CCC(Oc3nccnc3C#N)C2)cc1OC
InChIInChI=1S/C18H18N4O4/c1-24-15-4-3-12(9-16(15)25-2)18(23)22-8-5-13(11-22)26-17-14(10-19)20-6-7-21-17/h3-4,6-7,9,13H,5,8,11H2,1-2H3
InChIKeyGBLXFWPMBCRAHU-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.66
Rot. Bonds5

About 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636515) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636515
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1ccc(C(=O)N2CCC(Oc3nccnc3C#N)C2)cc1OC
InChIInChI=1S/C18H18N4O4/c1-24-15-4-3-12(9-16(15)25-2)18(23)22-8-5-13(11-22)26-17-14(10-19)20-6-7-21-17/h3-4,6-7,9,13H,5,8,11H2,1-2H3
InChIKeyGBLXFWPMBCRAHU-UHFFFAOYSA-N
XLogP1.66
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.66
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-[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-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100754415
3-[1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636445
3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636629
3-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636584
3-[(3S)-1-(3-cyanobenzoyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650587
3-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626783
3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627978
3-[(3R)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755756
3-(1-propanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636478

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636515) is 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is COc1ccc(C(=O)N2CCC(Oc3nccnc3C#N)C2)cc1OC.
What is the InChIKey of 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is GBLXFWPMBCRAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-24-15-4-3-12(9-16(15)25-2)18(23)22-8-5-13(11-22)26-17-14(10-19)20-6-7-21-17/h3-4,6-7,9,13H,5,8,11H2,1-2H3.
What are the key properties of 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 354.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).