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

C25H29NO5 — CID 5307737

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCOc1ccc(-c2c(C)oc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1OC
InChIInChI=1S/C25H29NO5/c1-15-7-5-6-12-26(15)14-19-20(27)10-9-18-24(28)23(16(2)31-25(18)19)17-8-11-21(29-3)22(13-17)30-4/h8-11,13,15,27H,5-7,12,14H2,1-4H3
InChIKeyIINMZGISHVSUFF-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.87
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one (PubChem CID 5307737) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
PubChem CID5307737
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCOc1ccc(-c2c(C)oc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1OC
InChIInChI=1S/C25H29NO5/c1-15-7-5-6-12-26(15)14-19-20(27)10-9-18-24(28)23(16(2)31-25(18)19)17-8-11-21(29-3)22(13-17)30-4/h8-11,13,15,27H,5-7,12,14H2,1-4H3
InChIKeyIINMZGISHVSUFF-UHFFFAOYSA-N
XLogP4.87
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one (CID 5307737) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one is COc1ccc(-c2c(C)oc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
The InChIKey is IINMZGISHVSUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-15-7-5-6-12-26(15)14-19-20(27)10-9-18-24(28)23(16(2)31-25(18)19)17-8-11-21(29-3)22(13-17)30-4/h8-11,13,15,27H,5-7,12,14H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one?
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one has a molecular weight of 423.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 5307737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).