(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one

C25H27N3O2 — CID 162265265

IUPAC(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one
SMILESCc1ccc2c(c1CCCN1CCNCC1)O/C(=C\C1=NCc3ccccc31)C2=O
InChIInChI=1S/C25H27N3O2/c1-17-8-9-21-24(29)23(15-22-20-6-3-2-5-18(20)16-27-22)30-25(21)19(17)7-4-12-28-13-10-26-11-14-28/h2-3,5-6,8-9,15,26H,4,7,10-14,16H2,1H3/b23-15-
InChIKeyNIWDPKZFKUJQHJ-HAHDFKILSA-N
MW401.51 g/mol
LogP3.29
Rot. Bonds5

About (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one

(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one (PubChem CID 162265265) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one
PubChem CID162265265
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one
SMILESCc1ccc2c(c1CCCN1CCNCC1)O/C(=C\C1=NCc3ccccc31)C2=O
InChIInChI=1S/C25H27N3O2/c1-17-8-9-21-24(29)23(15-22-20-6-3-2-5-18(20)16-27-22)30-25(21)19(17)7-4-12-28-13-10-26-11-14-28/h2-3,5-6,8-9,15,26H,4,7,10-14,16H2,1H3/b23-15-
InChIKeyNIWDPKZFKUJQHJ-HAHDFKILSA-N
XLogP3.29
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one with MolForge

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Launch Full Analysis

Related Compounds

(6Z)-6-(3H-isoindol-1-ylmethylidene)-4-(piperazin-1-ylmethyl)furo[3,2-f][1,3]benzodioxol-7-one
CID 159688642
(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
(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one
CID 161320110
6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 71278633
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 54576042
1,2-dimethyl-3-(3-piperazin-1-ylpropyl)indole
CID 95426562
(2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86682002
2-[[1-(4-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123699450
2-[[1-(2,6-dichlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 123829725
4-methyl-10-(4-piperazin-1-ylbutyl)phenoxazine
CID 70910584

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one (CID 162265265) is (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one is Cc1ccc2c(c1CCCN1CCNCC1)O/C(=C\C1=NCc3ccccc31)C2=O.
What is the InChIKey of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one?
The InChIKey is NIWDPKZFKUJQHJ-HAHDFKILSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-8-9-21-24(29)23(15-22-20-6-3-2-5-18(20)16-27-22)30-25(21)19(17)7-4-12-28-13-10-26-11-14-28/h2-3,5-6,8-9,15,26H,4,7,10-14,16H2,1H3/b23-15-.
What are the key properties of (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one?
(2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one has a molecular weight of 401.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-isoindol-1-ylmethylidene)-6-methyl-7-(3-piperazin-1-ylpropyl)-1-benzofuran-3-one is sourced from PubChem (CID 162265265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).