[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone

C16H16N4O5 — CID 90636925

IUPAC[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1nccnc1OC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H16N4O5/c1-24-14-15(18-8-7-17-14)25-13-6-9-19(10-13)16(21)11-2-4-12(5-3-11)20(22)23/h2-5,7-8,13H,6,9-10H2,1H3
InChIKeyOXKQSEGBXJWVMP-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.69
Rot. Bonds5

About [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone

[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 90636925) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID90636925
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1nccnc1OC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H16N4O5/c1-24-14-15(18-8-7-17-14)25-13-6-9-19(10-13)16(21)11-2-4-12(5-3-11)20(22)23/h2-5,7-8,13H,6,9-10H2,1H3
InChIKeyOXKQSEGBXJWVMP-UHFFFAOYSA-N
XLogP1.69
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]benzoate
CID 90636853
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90636828
(4-butoxyphenyl)-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90636901
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 90637365
(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054797
1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100756704
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 100756385
[2-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]phenyl]-phenylmethanone
CID 90636850
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 91626934
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 100611568
2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249124
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 100612049

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone (CID 90636925) is [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone is COc1nccnc1OC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is OXKQSEGBXJWVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-24-14-15(18-8-7-17-14)25-13-6-9-19(10-13)16(21)11-2-4-12(5-3-11)20(22)23/h2-5,7-8,13H,6,9-10H2,1H3.
What are the key properties of [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone?
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 344.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 90636925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).