5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one

C17H22N2O4 — CID 45104845

IUPAC5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCOc1cc(OC)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1
InChIInChI=1S/C17H22N2O4/c1-11-15-13(22-4)9-12(21-3)10-14(15)23-17(20)16(11)19-7-5-18(2)6-8-19/h9-10H,5-8H2,1-4H3
InChIKeyFTBBXYKBHDWXDK-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.87
Rot. Bonds3

About 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one

5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one (PubChem CID 45104845) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one
PubChem CID45104845
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCOc1cc(OC)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1
InChIInChI=1S/C17H22N2O4/c1-11-15-13(22-4)9-12(21-3)10-14(15)23-17(20)16(11)19-7-5-18(2)6-8-19/h9-10H,5-8H2,1-4H3
InChIKeyFTBBXYKBHDWXDK-UHFFFAOYSA-N
XLogP1.87
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
CID 988851
7-[2-(2-Methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 3936970
2H-1-Benzopyran-2-one, 4-methyl-7-(2-(1-piperidinyl)ethoxy)-
CID 915272
3,4,8-Trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one
CID 888670
7-[2-(diethylamino)ethoxy]-2H-chromen-2-one
CID 242288
4-(5,7-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-heptylpiperazine-1-carboxamide
CID 45104524
5,7-dihydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104633
3-(4-Ethylpiperazin-1-yl)-5,7-dihydroxy-4-methyl-2H-chromen-2-one
CID 45104634
7-Hydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104750
5-Hydroxy-7-methoxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one
CID 45104844
4-Methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholinoethoxy)-2H-chromen-2-one
CID 45104944
4-Methyl-3-(4-methylpiperazin-1-yl)-7-(2-(piperidin-1-yl)ethoxy)-2H-chromen-2-one
CID 45104945

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one (CID 45104845) is 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one is COc1cc(OC)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1.
What is the InChIKey of 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one?
The InChIKey is FTBBXYKBHDWXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-15-13(22-4)9-12(21-3)10-14(15)23-17(20)16(11)19-7-5-18(2)6-8-19/h9-10H,5-8H2,1-4H3.
What are the key properties of 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one?
5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one has a molecular weight of 318.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 45104845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).