5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one

C26H25N3O5 — CID 164613047

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccncc4)CC3)c(O)cc(O)c12
InChIInChI=1S/C26H25N3O5/c30-19-3-1-18(2-4-19)24-14-23(33)25-22(32)13-21(31)20(26(25)34-24)16-29-11-9-28(10-12-29)15-17-5-7-27-8-6-17/h1-8,13-14,30-32H,9-12,15-16H2
InChIKeyVVBZPBWLCKEFCR-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.29
Rot. Bonds5

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

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one (PubChem CID 164613047) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
PubChem CID164613047
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccncc4)CC3)c(O)cc(O)c12
InChIInChI=1S/C26H25N3O5/c30-19-3-1-18(2-4-19)24-14-23(33)25-22(32)13-21(31)20(26(25)34-24)16-29-11-9-28(10-12-29)15-17-5-7-27-8-6-17/h1-8,13-14,30-32H,9-12,15-16H2
InChIKeyVVBZPBWLCKEFCR-UHFFFAOYSA-N
XLogP3.29
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.29
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-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one (CID 164613047) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccncc4)CC3)c(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is VVBZPBWLCKEFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c30-19-3-1-18(2-4-19)24-14-23(33)25-22(32)13-21(31)20(26(25)34-24)16-29-11-9-28(10-12-29)15-17-5-7-27-8-6-17/h1-8,13-14,30-32H,9-12,15-16H2.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 459.50 g/mol, XLogP of 3.29, 5 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-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 164613047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).