(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one

C26H24N2O2 — CID 159412445

IUPAC(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one
SMILESCc1ccc2c(c1C#CCC1CCNCC1)O/C(=C\C1=NCc3ccccc31)C2=O
InChIInChI=1S/C26H24N2O2/c1-17-9-10-22-25(29)24(15-23-21-7-3-2-6-19(21)16-28-23)30-26(22)20(17)8-4-5-18-11-13-27-14-12-18/h2-3,6-7,9-10,15,18,27H,5,11-14,16H2,1H3/b24-15-
InChIKeyXHVPAUMZQGPQQY-IWIPYMOSSA-N
MW396.49 g/mol
LogP4.20
Rot. Bonds2

About (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one

(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one (PubChem CID 159412445) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one
PubChem CID159412445
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one
SMILESCc1ccc2c(c1C#CCC1CCNCC1)O/C(=C\C1=NCc3ccccc31)C2=O
InChIInChI=1S/C26H24N2O2/c1-17-9-10-22-25(29)24(15-23-21-7-3-2-6-19(21)16-28-23)30-26(22)20(17)8-4-5-18-11-13-27-14-12-18/h2-3,6-7,9-10,15,18,27H,5,11-14,16H2,1H3/b24-15-
InChIKeyXHVPAUMZQGPQQY-IWIPYMOSSA-N
XLogP4.20
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
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-piperazin-1-ylpropyl)-1-benzofuran-3-one
CID 162265265
(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-methyl-3-piperidin-1-ylbut-1-ynyl)-1-benzofuran-3-one
CID 157135551
(2Z)-7-cyclohexyl-2-(3H-isoindol-1-ylmethylidene)-6-methyl-1-benzofuran-3-one
CID 158924615
(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-(3H-isoindol-1-ylmethylidene)-7-(piperidine-1-carbonyl)-1-benzofuran-3-one
CID 157287132
2-(3H-isoindol-1-ylmethyl)-6-methyl-7-piperidin-4-yloxy-1-benzofuran-3-one
CID 158678549
4-(3-phenylprop-2-ynyl)piperidine
CID 68977737
ethane;3-piperidin-4-yl-1H-isoindole
CID 91063171
3-pyrrolidin-3-yl-1H-isoindole
CID 23541437
ethane;3-[(E)-prop-1-enyl]-1H-isoindole
CID 157348217
4-[(2-methylphenyl)sulfonylmethyl]piperidine
CID 96869588
N-(2-methylphenyl)-1-piperidin-4-ylmethanesulfonamide
CID 54974058

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one (CID 159412445) is (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one is Cc1ccc2c(c1C#CCC1CCNCC1)O/C(=C\C1=NCc3ccccc31)C2=O.
What is the InChIKey of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one?
The InChIKey is XHVPAUMZQGPQQY-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-17-9-10-22-25(29)24(15-23-21-7-3-2-6-19(21)16-28-23)30-26(22)20(17)8-4-5-18-11-13-27-14-12-18/h2-3,6-7,9-10,15,18,27H,5,11-14,16H2,1H3/b24-15-.
What are the key properties of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one?
(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one has a molecular weight of 396.49 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 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-piperidin-4-ylprop-1-ynyl)-1-benzofuran-3-one is sourced from PubChem (CID 159412445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).