(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one

C28H28N2O2 — CID 157135551

IUPAC(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one
SMILESCc1ccc2c(c1C#CC(C)(C)N1CCCCC1)O/C(=C\C1=NCc3ccccc31)C2=O
InChIInChI=1S/C28H28N2O2/c1-19-11-12-23-26(31)25(17-24-22-10-6-5-9-20(22)18-29-24)32-27(23)21(19)13-14-28(2,3)30-15-7-4-8-16-30/h5-6,9-12,17H,4,7-8,15-16,18H2,1-3H3/b25-17-
InChIKeyLGRBMZLZPVBJMB-UQQQWYQISA-N
MW424.54 g/mol
LogP5.07
Rot. Bonds2

About (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one

(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one (PubChem CID 157135551) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one
PubChem CID157135551
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one
SMILESCc1ccc2c(c1C#CC(C)(C)N1CCCCC1)O/C(=C\C1=NCc3ccccc31)C2=O
InChIInChI=1S/C28H28N2O2/c1-19-11-12-23-26(31)25(17-24-22-10-6-5-9-20(22)18-29-24)32-27(23)21(19)13-14-28(2,3)30-15-7-4-8-16-30/h5-6,9-12,17H,4,7-8,15-16,18H2,1-3H3/b25-17-
InChIKeyLGRBMZLZPVBJMB-UQQQWYQISA-N
XLogP5.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one
CID 159412445
(2Z)-7-cyclohexyl-2-(3H-isoindol-1-ylmethylidene)-6-methyl-1-benzofuran-3-one
CID 158924615
(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one
CID 162265265
(2Z)-6-hydroxy-2-(3H-isoindol-1-ylmethylidene)-7-(piperidine-1-carbonyl)-1-benzofuran-3-one
CID 157287132
(6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one
CID 159688642
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 7095052
ethane;3-[(E)-prop-1-enyl]-1H-isoindole
CID 157348217
2-methyl-1-pyrrolidin-1-ylanthracene-9,10-dione
CID 168515641
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
3-methyl-1H-isoindole
CID 12518873

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one (CID 157135551) is (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one is Cc1ccc2c(c1C#CC(C)(C)N1CCCCC1)O/C(=C\C1=NCc3ccccc31)C2=O.
What is the InChIKey of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one?
The InChIKey is LGRBMZLZPVBJMB-UQQQWYQISA-N. The full InChI is InChI=1S/C28H28N2O2/c1-19-11-12-23-26(31)25(17-24-22-10-6-5-9-20(22)18-29-24)32-27(23)21(19)13-14-28(2,3)30-15-7-4-8-16-30/h5-6,9-12,17H,4,7-8,15-16,18H2,1-3H3/b25-17-.
What are the key properties of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one?
(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one has a molecular weight of 424.54 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one is sourced from PubChem (CID 157135551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).