(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one

C20H20N2O4 — CID 117054415

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1cccc(OC2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C20H20N2O4/c1-14-3-2-4-19(21-14)26-16-9-10-22(12-16)20(23)8-6-15-5-7-17-18(11-15)25-13-24-17/h2-8,11,16H,9-10,12-13H2,1H3/b8-6+
InChIKeyZPUIQUYWMNOUOI-SOFGYWHQSA-N
MW352.39 g/mol
LogP2.81
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 117054415) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID117054415
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1cccc(OC2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C20H20N2O4/c1-14-3-2-4-19(21-14)26-16-9-10-22(12-16)20(23)8-6-15-5-7-17-18(11-15)25-13-24-17/h2-8,11,16H,9-10,12-13H2,1H3/b8-6+
InChIKeyZPUIQUYWMNOUOI-SOFGYWHQSA-N
XLogP2.81
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.81
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)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122257809
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122260291
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054484
1,3-benzodioxol-5-yl-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 71799555
(E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
CID 124891907
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55812973
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 71799214
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90616321
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155461

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 117054415) is (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one is Cc1cccc(OC2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZPUIQUYWMNOUOI-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-3-2-4-19(21-14)26-16-9-10-22(12-16)20(23)8-6-15-5-7-17-18(11-15)25-13-24-17/h2-8,11,16H,9-10,12-13H2,1H3/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 352.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 117054415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).