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

C25H29NO5 — CID 7204989

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4CCC(C)CC4)c3oc2=O)cc1OC
InChIInChI=1S/C25H29NO5/c1-15-9-11-26(12-10-15)14-19-20(27)7-6-18-16(2)23(25(28)31-24(18)19)17-5-8-21(29-3)22(13-17)30-4/h5-8,13,15,27H,9-12,14H2,1-4H3
InChIKeyDIADNEOKMMZYED-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.72
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one (PubChem CID 7204989) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
PubChem CID7204989
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4CCC(C)CC4)c3oc2=O)cc1OC
InChIInChI=1S/C25H29NO5/c1-15-9-11-26(12-10-15)14-19-20(27)7-6-18-16(2)23(25(28)31-24(18)19)17-5-8-21(29-3)22(13-17)30-4/h5-8,13,15,27H,9-12,14H2,1-4H3
InChIKeyDIADNEOKMMZYED-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-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 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one (CID 7204989) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one is COc1ccc(-c2c(C)c3ccc(O)c(CN4CCC(C)CC4)c3oc2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
The InChIKey is DIADNEOKMMZYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-15-9-11-26(12-10-15)14-19-20(27)7-6-18-16(2)23(25(28)31-24(18)19)17-5-8-21(29-3)22(13-17)30-4/h5-8,13,15,27H,9-12,14H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one has a molecular weight of 423.51 g/mol, XLogP of 4.72, 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-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 7204989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).