(2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

C26H31N3O4 — CID 6538902

IUPAC(2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(N4CCN(C)CC4)cc2)C3=O)CC1
InChIInChI=1S/C26H31N3O4/c1-27-9-7-18(8-10-27)23-20(30)16-21(31)24-25(32)22(33-26(23)24)15-17-3-5-19(6-4-17)29-13-11-28(2)12-14-29/h3-6,15-16,18,30-31H,7-14H2,1-2H3/b22-15-
InChIKeyGDKFMMHDPYDGQS-JCMHNJIXSA-N
MW449.55 g/mol
LogP3.28
Rot. Bonds3

About (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (PubChem CID 6538902) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
PubChem CID6538902
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(N4CCN(C)CC4)cc2)C3=O)CC1
InChIInChI=1S/C26H31N3O4/c1-27-9-7-18(8-10-27)23-20(30)16-21(31)24-25(32)22(33-26(23)24)15-17-3-5-19(6-4-17)29-13-11-28(2)12-14-29/h3-6,15-16,18,30-31H,7-14H2,1-2H3/b22-15-
InChIKeyGDKFMMHDPYDGQS-JCMHNJIXSA-N
XLogP3.28
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (CID 6538902) is (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(N4CCN(C)CC4)cc2)C3=O)CC1.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The InChIKey is GDKFMMHDPYDGQS-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-27-9-7-18(8-10-27)23-20(30)16-21(31)24-25(32)22(33-26(23)24)15-17-3-5-19(6-4-17)29-13-11-28(2)12-14-29/h3-6,15-16,18,30-31H,7-14H2,1-2H3/b22-15-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one has a molecular weight of 449.55 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dihydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is sourced from PubChem (CID 6538902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).