5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one

C26H31N3O5 — CID 155301448

IUPAC5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCCC(O)C1
InChIInChI=1S/C26H31N3O5/c1-27-10-12-28(13-11-27)18-7-5-17(6-8-18)22-14-20(31)24-21(32)15-23(33-2)25(26(24)34-22)29-9-3-4-19(30)16-29/h5-8,14-15,19,30,32H,3-4,9-13,16H2,1-2H3
InChIKeyBDUKLJCLNGOHQT-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.89
Rot. Bonds4

About 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one

5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one (PubChem CID 155301448) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
PubChem CID155301448
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCCC(O)C1
InChIInChI=1S/C26H31N3O5/c1-27-10-12-28(13-11-27)18-7-5-17(6-8-18)22-14-20(31)24-21(32)15-23(33-2)25(26(24)34-22)29-9-3-4-19(30)16-29/h5-8,14-15,19,30,32H,3-4,9-13,16H2,1-2H3
InChIKeyBDUKLJCLNGOHQT-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-fluorophenyl)-5-hydroxy-7-methoxy-8-pyrrolidin-1-ylchromen-4-one
CID 155301479
8-cyclopentyloxy-5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 155560694
4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one
CID 155520387
7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one
CID 146335227
5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 72714780
3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 165142365
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 164609306
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[5-hydroxy-7-methoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 168510267
2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 71403910
3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
CID 153398880
8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 165429824
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 14583620

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
The IUPAC name of 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one (CID 155301448) is 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one.
What is the SMILES notation for 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
The canonical SMILES for 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one is COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCCC(O)C1.
What is the InChIKey of 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
The InChIKey is BDUKLJCLNGOHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-27-10-12-28(13-11-27)18-7-5-17(6-8-18)22-14-20(31)24-21(32)15-23(33-2)25(26(24)34-22)29-9-3-4-19(30)16-29/h5-8,14-15,19,30,32H,3-4,9-13,16H2,1-2H3.
What are the key properties of 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one has a molecular weight of 465.55 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one is sourced from PubChem (CID 155301448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).