(E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C17H20N4O3 — CID 100616007

IUPAC(E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCN(C)c1cncc(O[C@@H]2CCN(C(=O)/C=C/c3ccco3)C2)n1
InChIInChI=1S/C17H20N4O3/c1-20(2)15-10-18-11-16(19-15)24-14-7-8-21(12-14)17(22)6-5-13-4-3-9-23-13/h3-6,9-11,14H,7-8,12H2,1-2H3/b6-5+/t14-/m1/s1
InChIKeyXCVNRYJXWDANTK-VBROQKIQSA-N
MW328.37 g/mol
LogP1.83
Rot. Bonds5

About (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 100616007) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID100616007
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCN(C)c1cncc(O[C@@H]2CCN(C(=O)/C=C/c3ccco3)C2)n1
InChIInChI=1S/C17H20N4O3/c1-20(2)15-10-18-11-16(19-15)24-14-7-8-21(12-14)17(22)6-5-13-4-3-9-23-13/h3-6,9-11,14H,7-8,12H2,1-2H3/b6-5+/t14-/m1/s1
InChIKeyXCVNRYJXWDANTK-VBROQKIQSA-N
XLogP1.83
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 100616007) is (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is CN(C)c1cncc(O[C@@H]2CCN(C(=O)/C=C/c3ccco3)C2)n1.
What is the InChIKey of (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is XCVNRYJXWDANTK-VBROQKIQSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20(2)15-10-18-11-16(19-15)24-14-7-8-21(12-14)17(22)6-5-13-4-3-9-23-13/h3-6,9-11,14H,7-8,12H2,1-2H3/b6-5+/t14-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 328.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 100616007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).