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

C27H30N2O6 — CID 164624131

IUPAC8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=C(C1CCCCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C27H30N2O6/c30-19-8-6-17(7-9-19)24-15-23(33)25-22(32)14-21(31)20(26(25)35-24)16-28-10-12-29(13-11-28)27(34)18-4-2-1-3-5-18/h6-9,14-15,18,30-32H,1-5,10-13,16H2
InChIKeySSDMWDCIGGCLQD-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.80
Rot. Bonds4

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

8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 164624131) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID164624131
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=C(C1CCCCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C27H30N2O6/c30-19-8-6-17(7-9-19)24-15-23(33)25-22(32)14-21(31)20(26(25)35-24)16-28-10-12-29(13-11-28)27(34)18-4-2-1-3-5-18/h6-9,14-15,18,30-32H,1-5,10-13,16H2
InChIKeySSDMWDCIGGCLQD-UHFFFAOYSA-N
XLogP3.80
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 164624131) is 8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is O=C(C1CCCCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1.
What is the InChIKey of 8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is SSDMWDCIGGCLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c30-19-8-6-17(7-9-19)24-15-23(33)25-22(32)14-21(31)20(26(25)35-24)16-28-10-12-29(13-11-28)27(34)18-4-2-1-3-5-18/h6-9,14-15,18,30-32H,1-5,10-13,16H2.
What are the key properties of 8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 478.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 164624131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).