3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

C25H30N2O6 — CID 134691615

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCOc1ccc(-c2c(C)oc3c(CN4CCN(C)CC4)c(O)c(OC)cc3c2=O)cc1OC
InChIInChI=1S/C25H30N2O6/c1-15-22(16-6-7-19(30-3)20(12-16)31-4)24(29)17-13-21(32-5)23(28)18(25(17)33-15)14-27-10-8-26(2)9-11-27/h6-7,12-13,28H,8-11,14H2,1-5H3
InChIKeyIYYQKSBVWCWHLC-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.25
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (PubChem CID 134691615) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
PubChem CID134691615
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
SMILESCOc1ccc(-c2c(C)oc3c(CN4CCN(C)CC4)c(O)c(OC)cc3c2=O)cc1OC
InChIInChI=1S/C25H30N2O6/c1-15-22(16-6-7-19(30-3)20(12-16)31-4)24(29)17-13-21(32-5)23(28)18(25(17)33-15)14-27-10-8-26(2)9-11-27/h6-7,12-13,28H,8-11,14H2,1-5H3
InChIKeyIYYQKSBVWCWHLC-UHFFFAOYSA-N
XLogP3.25
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 134691567
7-hydroxy-6-methoxy-2-methyl-3-[4-(4-morpholin-4-ylbutanoyl)phenyl]-4-oxochromene-8-carbaldehyde
CID 157245927
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 54691372
7,17-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-6-(morpholin-4-ylmethyl)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 118713111
2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930
2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 44584772
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5417114
9-(3,4-dimethoxyphenyl)-4-hydroxy-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 10500931
3-(3,4-dimethoxyphenyl)-8-hydroxy-2,6-dimethoxychromen-4-one
CID 163003822

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one (CID 134691615) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is COc1ccc(-c2c(C)oc3c(CN4CCN(C)CC4)c(O)c(OC)cc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
The InChIKey is IYYQKSBVWCWHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-15-22(16-6-7-19(30-3)20(12-16)31-4)24(29)17-13-21(32-5)23(28)18(25(17)33-15)14-27-10-8-26(2)9-11-27/h6-7,12-13,28H,8-11,14H2,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one?
3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one has a molecular weight of 454.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 134691615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).