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

C17H22N2O3 — CID 5417114

IUPAC7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1c(C)c2ccc(O)c(CN3CCN(C)CC3)c2oc1=O
InChIInChI=1S/C17H22N2O3/c1-11-12(2)17(21)22-16-13(11)4-5-15(20)14(16)10-19-8-6-18(3)7-9-19/h4-5,20H,6-10H2,1-3H3
InChIKeyTXUYOJWVBZUXFX-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.86
Rot. Bonds2

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

7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 5417114) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID5417114
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1c(C)c2ccc(O)c(CN3CCN(C)CC3)c2oc1=O
InChIInChI=1S/C17H22N2O3/c1-11-12(2)17(21)22-16-13(11)4-5-15(20)14(16)10-19-8-6-18(3)7-9-19/h4-5,20H,6-10H2,1-3H3
InChIKeyTXUYOJWVBZUXFX-UHFFFAOYSA-N
XLogP1.86
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 5289738
CID 5289738
CID 5543668
CID 5543668
CID 6215544
CID 6215544
CID 5360358
CID 5360358
CID 5391089
CID 5391089
CID 7205010
CID 7205010
CID 1773320
CID 1773320
CID 5381219
CID 5381219

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (CID 5417114) is 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is Cc1c(C)c2ccc(O)c(CN3CCN(C)CC3)c2oc1=O.
What is the InChIKey of 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is TXUYOJWVBZUXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-12(2)17(21)22-16-13(11)4-5-15(20)14(16)10-19-8-6-18(3)7-9-19/h4-5,20H,6-10H2,1-3H3.
What are the key properties of 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 302.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 5417114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).