(E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one

C22H26N3O3+ — CID 8896547

IUPAC(E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1/C=C/C(=O)N1CCN(c3cccc[nH+]3)CC1)O[C@H](C)C2
InChIInChI=1S/C22H25N3O3/c1-16-13-18-15-19(27-2)17(14-20(18)28-16)6-7-22(26)25-11-9-24(10-12-25)21-5-3-4-8-23-21/h3-8,14-16H,9-13H2,1-2H3/p+1/b7-6+/t16-/m1/s1
InChIKeyKNSKYTNGMNSPQA-FYCOFBDGSA-O
MW380.47 g/mol
LogP2.19
Rot. Bonds4

About (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 8896547) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID8896547
Molecular FormulaC22H26N3O3+
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name(E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1/C=C/C(=O)N1CCN(c3cccc[nH+]3)CC1)O[C@H](C)C2
InChIInChI=1S/C22H25N3O3/c1-16-13-18-15-19(27-2)17(14-20(18)28-16)6-7-22(26)25-11-9-24(10-12-25)21-5-3-4-8-23-21/h3-8,14-16H,9-13H2,1-2H3/p+1/b7-6+/t16-/m1/s1
InChIKeyKNSKYTNGMNSPQA-FYCOFBDGSA-O
XLogP2.19
TPSA56.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 8896547) is (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one is COc1cc2c(cc1/C=C/C(=O)N1CCN(c3cccc[nH+]3)CC1)O[C@H](C)C2.
What is the InChIKey of (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is KNSKYTNGMNSPQA-FYCOFBDGSA-O. The full InChI is InChI=1S/C22H25N3O3/c1-16-13-18-15-19(27-2)17(14-20(18)28-16)6-7-22(26)25-11-9-24(10-12-25)21-5-3-4-8-23-21/h3-8,14-16H,9-13H2,1-2H3/p+1/b7-6+/t16-/m1/s1.
What are the key properties of (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 380.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 8896547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).