5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one

C26H31N3O5 — CID 155301368

IUPAC5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one
SMILESCN1CCC(Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(N5CCN(C)CC5)cc4)oc23)CC1
InChIInChI=1S/C26H31N3O5/c1-27-9-7-19(8-10-27)33-25-22(32)15-20(30)24-21(31)16-23(34-26(24)25)17-3-5-18(6-4-17)29-13-11-28(2)12-14-29/h3-6,15-16,19,30,32H,7-14H2,1-2H3
InChIKeyNPXSYQBDXAAEFW-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.10
Rot. Bonds4

About 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one

5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one (PubChem CID 155301368) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one
PubChem CID155301368
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one
SMILESCN1CCC(Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(N5CCN(C)CC5)cc4)oc23)CC1
InChIInChI=1S/C26H31N3O5/c1-27-9-7-19(8-10-27)33-25-22(32)15-20(30)24-21(31)16-23(34-26(24)25)17-3-5-18(6-4-17)29-13-11-28(2)12-14-29/h3-6,15-16,19,30,32H,7-14H2,1-2H3
InChIKeyNPXSYQBDXAAEFW-UHFFFAOYSA-N
XLogP3.10
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one (CID 155301368) is 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one is CN1CCC(Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(N5CCN(C)CC5)cc4)oc23)CC1.
What is the InChIKey of 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one?
The InChIKey is NPXSYQBDXAAEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-27-9-7-19(8-10-27)33-25-22(32)15-20(30)24-21(31)16-23(34-26(24)25)17-3-5-18(6-4-17)29-13-11-28(2)12-14-29/h3-6,15-16,19,30,32H,7-14H2,1-2H3.
What are the key properties of 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one?
5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one has a molecular weight of 465.55 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one is sourced from PubChem (CID 155301368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).