(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H23N3O5 — CID 90636130

IUPAC(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(Oc3cnccn3)C2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O5/c1-25-16-10-14(11-17(26-2)20(16)27-3)4-5-19(24)23-9-6-15(13-23)28-18-12-21-7-8-22-18/h4-5,7-8,10-12,15H,6,9,13H2,1-3H3/b5-4+
InChIKeyPLIVRRKFPCSVEK-SNAWJCMRSA-N
MW385.42 g/mol
LogP2.20
Rot. Bonds7

About (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90636130) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90636130
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(Oc3cnccn3)C2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O5/c1-25-16-10-14(11-17(26-2)20(16)27-3)4-5-19(24)23-9-6-15(13-23)28-18-12-21-7-8-22-18/h4-5,7-8,10-12,15H,6,9,13H2,1-3H3/b5-4+
InChIKeyPLIVRRKFPCSVEK-SNAWJCMRSA-N
XLogP2.20
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117054485
(E)-3-phenyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90636129
(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122261311
3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one
CID 100753672
(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122268052
(E)-3-(furan-2-yl)-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100752927
(E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90617374
(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90638274
3-pyrazin-2-yloxypyrrolidine-1-carboxylic acid
CID 134496966
(2,4-dimethoxyphenyl)-(3-pyrazin-2-yloxypyrrolidin-1-yl)methanone
CID 90636093
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 71799214

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 90636130) is (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC(Oc3cnccn3)C2)cc(OC)c1OC.
What is the InChIKey of (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is PLIVRRKFPCSVEK-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-25-16-10-14(11-17(26-2)20(16)27-3)4-5-19(24)23-9-6-15(13-23)28-18-12-21-7-8-22-18/h4-5,7-8,10-12,15H,6,9,13H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 385.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90636130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).