(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one

C22H24N2O3 — CID 110275515

IUPAC(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one
SMILESCc1cc(O)c(CN2CCCC(C)C2)c2c1C(=O)/C(=C\c1ccccn1)O2
InChIInChI=1S/C22H24N2O3/c1-14-6-5-9-24(12-14)13-17-18(25)10-15(2)20-21(26)19(27-22(17)20)11-16-7-3-4-8-23-16/h3-4,7-8,10-11,14,25H,5-6,9,12-13H2,1-2H3/b19-11+
InChIKeyXZUKCMKTWDGRGF-YBFXNURJSA-N
MW364.45 g/mol
LogP3.94
Rot. Bonds3

About (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one

(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one (PubChem CID 110275515) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one
PubChem CID110275515
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one
SMILESCc1cc(O)c(CN2CCCC(C)C2)c2c1C(=O)/C(=C\c1ccccn1)O2
InChIInChI=1S/C22H24N2O3/c1-14-6-5-9-24(12-14)13-17-18(25)10-15(2)20-21(26)19(27-22(17)20)11-16-7-3-4-8-23-16/h3-4,7-8,10-11,14,25H,5-6,9,12-13H2,1-2H3/b19-11+
InChIKeyXZUKCMKTWDGRGF-YBFXNURJSA-N
XLogP3.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275466
(2E)-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-4-methyl-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 110275625
2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163117688
6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 163166502
6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859892
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
6-hydroxy-2-(1H-indol-3-ylmethylidene)-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4888450
(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275379
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
CID 95023445
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-2-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276266
8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one
CID 155558033

Frequently Asked Questions

What is the IUPAC name of (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one (CID 110275515) is (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one is Cc1cc(O)c(CN2CCCC(C)C2)c2c1C(=O)/C(=C\c1ccccn1)O2.
What is the InChIKey of (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is XZUKCMKTWDGRGF-YBFXNURJSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14-6-5-9-24(12-14)13-17-18(25)10-15(2)20-21(26)19(27-22(17)20)11-16-7-3-4-8-23-16/h3-4,7-8,10-11,14,25H,5-6,9,12-13H2,1-2H3/b19-11+.
What are the key properties of (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one?
(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 364.45 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 110275515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).