5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one

C26H23N3O6 — CID 164618315

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=C(c1cccnc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C26H23N3O6/c30-18-5-3-16(4-6-18)23-13-22(33)24-21(32)12-20(31)19(25(24)35-23)15-28-8-10-29(11-9-28)26(34)17-2-1-7-27-14-17/h1-7,12-14,30-32H,8-11,15H2
InChIKeyOUTLMLSWLHAYFX-UHFFFAOYSA-N
MW473.49 g/mol
LogP2.93
Rot. Bonds4

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one (PubChem CID 164618315) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one
PubChem CID164618315
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=C(c1cccnc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C26H23N3O6/c30-18-5-3-16(4-6-18)23-13-22(33)24-21(32)12-20(31)19(25(24)35-23)15-28-8-10-29(11-9-28)26(34)17-2-1-7-27-14-17/h1-7,12-14,30-32H,8-11,15H2
InChIKeyOUTLMLSWLHAYFX-UHFFFAOYSA-N
XLogP2.93
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one (CID 164618315) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one is O=C(c1cccnc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is OUTLMLSWLHAYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c30-18-5-3-16(4-6-18)23-13-22(33)24-21(32)12-20(31)19(25(24)35-23)15-28-8-10-29(11-9-28)26(34)17-2-1-7-27-14-17/h1-7,12-14,30-32H,8-11,15H2.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 473.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 164618315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).