1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one

C15H21N3O3 — CID 91628151

IUPAC1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCOc1nccnc1OC1CCCN(C(=O)C=C(C)C)C1
InChIInChI=1S/C15H21N3O3/c1-11(2)9-13(19)18-8-4-5-12(10-18)21-15-14(20-3)16-6-7-17-15/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyBNGQZKPBVJJICJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.82
Rot. Bonds4

About 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one

1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 91628151) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID91628151
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCOc1nccnc1OC1CCCN(C(=O)C=C(C)C)C1
InChIInChI=1S/C15H21N3O3/c1-11(2)9-13(19)18-8-4-5-12(10-18)21-15-14(20-3)16-6-7-17-15/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyBNGQZKPBVJJICJ-UHFFFAOYSA-N
XLogP1.82
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054797
[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 91628111
1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 91628122
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
CID 100612238
4-[3-(3-methoxypyrazin-2-yl)oxypiperidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 91628163
3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one
CID 100753672
N-[2-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 100757200
3-[2-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 100654793
[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100757116
[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100757122
3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 100757249
4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]cyclohexan-1-one
CID 90637078

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one (CID 91628151) is 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one is COc1nccnc1OC1CCCN(C(=O)C=C(C)C)C1.
What is the InChIKey of 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is BNGQZKPBVJJICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(2)9-13(19)18-8-4-5-12(10-18)21-15-14(20-3)16-6-7-17-15/h6-7,9,12H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one?
1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 291.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 91628151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).