(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C19H20N4O5 — CID 117054797

IUPAC(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1nccnc1OC1CCCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H20N4O5/c1-27-18-19(21-11-10-20-18)28-16-3-2-12-22(13-16)17(24)9-6-14-4-7-15(8-5-14)23(25)26/h4-11,16H,2-3,12-13H2,1H3/b9-6+
InChIKeyTXRJBNLTZYTWMK-RMKNXTFCSA-N
MW384.39 g/mol
LogP2.48
Rot. Bonds6

About (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 117054797) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID117054797
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1nccnc1OC1CCCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H20N4O5/c1-27-18-19(21-11-10-20-18)28-16-3-2-12-22(13-16)17(24)9-6-14-4-7-15(8-5-14)23(25)26/h4-11,16H,2-3,12-13H2,1H3/b9-6+
InChIKeyTXRJBNLTZYTWMK-RMKNXTFCSA-N
XLogP2.48
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
CID 100612238
(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054765
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 90636925
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one
CID 91628151
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile
CID 117054471
1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 91628122
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
2-(4-nitrophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255781
(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 122258555

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 117054797) is (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is COc1nccnc1OC1CCCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is TXRJBNLTZYTWMK-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-27-18-19(21-11-10-20-18)28-16-3-2-12-22(13-16)17(24)9-6-14-4-7-15(8-5-14)23(25)26/h4-11,16H,2-3,12-13H2,1H3/b9-6+.
What are the key properties of (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 384.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 117054797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).