5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

C17H22N2O2 — CID 667121

IUPAC5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1cc(C)c2c(CN3CCN(C)CC3)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O2/c1-12-8-13(2)17-14(10-16(20)21-15(17)9-12)11-19-6-4-18(3)5-7-19/h8-10H,4-7,11H2,1-3H3
InChIKeyGQFZLJRGKIQDLL-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.16
Rot. Bonds2

About 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 667121) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID667121
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1cc(C)c2c(CN3CCN(C)CC3)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O2/c1-12-8-13(2)17-14(10-16(20)21-15(17)9-12)11-19-6-4-18(3)5-7-19/h8-10H,4-7,11H2,1-3H3
InChIKeyGQFZLJRGKIQDLL-UHFFFAOYSA-N
XLogP2.16
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (CID 667121) is 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is Cc1cc(C)c2c(CN3CCN(C)CC3)cc(=O)oc2c1.
What is the InChIKey of 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is GQFZLJRGKIQDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-8-13(2)17-14(10-16(20)21-15(17)9-12)11-19-6-4-18(3)5-7-19/h8-10H,4-7,11H2,1-3H3.
What are the key properties of 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 286.38 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 667121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).