5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one

C21H22N2O5 — CID 174612862

IUPAC5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one
SMILESCOc1cccc(N2CCN(c3c(C)c4c(O)cc(O)cc4oc3=O)CC2)c1
InChIInChI=1S/C21H22N2O5/c1-13-19-17(25)11-15(24)12-18(19)28-21(26)20(13)23-8-6-22(7-9-23)14-4-3-5-16(10-14)27-2/h3-5,10-12,24-25H,6-9H2,1-2H3
InChIKeyFIVFEPYGTJAGNL-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.85
Rot. Bonds3

About 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one

5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one (PubChem CID 174612862) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one
PubChem CID174612862
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one
SMILESCOc1cccc(N2CCN(c3c(C)c4c(O)cc(O)cc4oc3=O)CC2)c1
InChIInChI=1S/C21H22N2O5/c1-13-19-17(25)11-15(24)12-18(19)28-21(26)20(13)23-8-6-22(7-9-23)14-4-3-5-16(10-14)27-2/h3-5,10-12,24-25H,6-9H2,1-2H3
InChIKeyFIVFEPYGTJAGNL-UHFFFAOYSA-N
XLogP2.85
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

anisole;3,5,7-trihydroxy-2-methylchromen-4-one
CID 162742274
1-iodo-4-(3-methoxyphenyl)piperazine
CID 142256394
(2-hydroxy-5-methoxyphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 112789681
1-(3-methoxyphenyl)azepane
CID 57276431
4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
(2-hydroxy-4-methoxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398097
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
CID 71700964
2-[4-(3-chlorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinolin-5-ol
CID 143106876
4-[4-(3-methoxyphenyl)piperazin-1-yl]pentan-2-one
CID 64696870
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one?
The IUPAC name of 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one (CID 174612862) is 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one?
The canonical SMILES for 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one is COc1cccc(N2CCN(c3c(C)c4c(O)cc(O)cc4oc3=O)CC2)c1.
What is the InChIKey of 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one?
The InChIKey is FIVFEPYGTJAGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-19-17(25)11-15(24)12-18(19)28-21(26)20(13)23-8-6-22(7-9-23)14-4-3-5-16(10-14)27-2/h3-5,10-12,24-25H,6-9H2,1-2H3.
What are the key properties of 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one?
5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one has a molecular weight of 382.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]-4-methylchromen-2-one is sourced from PubChem (CID 174612862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).