(E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one

C19H21N3O4 — CID 100612238

IUPAC(E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC[C@@H](Oc3nccnc3OC)C2)cc1
InChIInChI=1S/C19H21N3O4/c1-24-15-6-3-14(4-7-15)5-8-17(23)22-12-9-16(13-22)26-19-18(25-2)20-10-11-21-19/h3-8,10-11,16H,9,12-13H2,1-2H3/b8-5+/t16-/m1/s1
InChIKeyFUDOMTMFULXPIL-CDVVCGDMSA-N
MW355.39 g/mol
LogP2.19
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 100612238) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID100612238
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC[C@@H](Oc3nccnc3OC)C2)cc1
InChIInChI=1S/C19H21N3O4/c1-24-15-6-3-14(4-7-15)5-8-17(23)22-12-9-16(13-22)26-19-18(25-2)20-10-11-21-19/h3-8,10-11,16H,9,12-13H2,1-2H3/b8-5+/t16-/m1/s1
InChIKeyFUDOMTMFULXPIL-CDVVCGDMSA-N
XLogP2.19
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 122258555
1-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90636962
1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-methylbut-2-en-1-one
CID 91628151
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
3,3,3-trifluoro-1-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 100757249
(4-butoxyphenyl)-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90636901
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
methyl 4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]benzoate
CID 90636853
N-[2-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 100757200

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one (CID 100612238) is (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CC[C@@H](Oc3nccnc3OC)C2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FUDOMTMFULXPIL-CDVVCGDMSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-24-15-6-3-14(4-7-15)5-8-17(23)22-12-9-16(13-22)26-19-18(25-2)20-10-11-21-19/h3-8,10-11,16H,9,12-13H2,1-2H3/b8-5+/t16-/m1/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 355.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 100612238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).