6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

C36H40N6O6 — CID 159082291

IUPAC6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ncccc24)C3=O)CC1.CN1CCN(Cc2c(O)ccc3c2OCC3=O)CC1
InChIInChI=1S/C22H22N4O3.C14H18N2O3/c1-25-7-9-26(10-8-25)13-17-18(27)5-4-16-20(28)19(29-21(16)17)11-14-12-24-22-15(14)3-2-6-23-22;1-15-4-6-16(7-5-15)8-11-12(17)3-2-10-13(18)9-19-14(10)11/h2-6,11-12,27H,7-10,13H2,1H3,(H,23,24);2-3,17H,4-9H2,1H3/b19-11-;
InChIKeyKAZXAOXTOMRTGA-XHFAFUTOSA-N
MW652.75 g/mol
LogP3.35
Rot. Bonds5

About 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one (PubChem CID 159082291) has the molecular formula C36H40N6O6 and a molecular weight of 652.75 g/mol. Its IUPAC name is 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
PubChem CID159082291
Molecular FormulaC36H40N6O6
Molecular Weight652.75 g/mol
Exact Mass652.30
IUPAC Name6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ncccc24)C3=O)CC1.CN1CCN(Cc2c(O)ccc3c2OCC3=O)CC1
InChIInChI=1S/C22H22N4O3.C14H18N2O3/c1-25-7-9-26(10-8-25)13-17-18(27)5-4-16-20(28)19(29-21(16)17)11-14-12-24-22-15(14)3-2-6-23-22;1-15-4-6-16(7-5-15)8-11-12(17)3-2-10-13(18)9-19-14(10)11/h2-6,11-12,27H,7-10,13H2,1H3,(H,23,24);2-3,17H,4-9H2,1H3/b19-11-;
InChIKeyKAZXAOXTOMRTGA-XHFAFUTOSA-N
XLogP3.35
TPSA134.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one with MolForge

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Related Compounds

tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123838953
6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 71278641
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 54576042
(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
CID 86681997
(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
tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 123598665
6-hydroxy-2-(1H-indol-3-ylmethylidene)-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4888450
(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681924
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
(2Z)-2-[(6-amino-1H-indol-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 86681948
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
4-[[(2Z)-6-hydroxy-2-[(6-nitro-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
CID 71278492

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one (CID 159082291) is 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one is CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ncccc24)C3=O)CC1.CN1CCN(Cc2c(O)ccc3c2OCC3=O)CC1.
What is the InChIKey of 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is KAZXAOXTOMRTGA-XHFAFUTOSA-N. The full InChI is InChI=1S/C22H22N4O3.C14H18N2O3/c1-25-7-9-26(10-8-25)13-17-18(27)5-4-16-20(28)19(29-21(16)17)11-14-12-24-22-15(14)3-2-6-23-22;1-15-4-6-16(7-5-15)8-11-12(17)3-2-10-13(18)9-19-14(10)11/h2-6,11-12,27H,7-10,13H2,1H3,(H,23,24);2-3,17H,4-9H2,1H3/b19-11-;.
What are the key properties of 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 652.75 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one;(2Z)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 159082291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).