6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one

C22H25N2O2+ — CID 7720500

IUPAC6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(C[NH+]3CCN(c4ccccc4)CC3)c2cc1C
InChIInChI=1S/C22H24N2O2/c1-16-12-20-18(14-22(25)26-21(20)13-17(16)2)15-23-8-10-24(11-9-23)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3/p+1
InChIKeyWSOPBHLOZYJUPO-UHFFFAOYSA-O
MW349.45 g/mol
LogP2.31
Rot. Bonds3

About 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one

6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one (PubChem CID 7720500) has the molecular formula C22H25N2O2+ and a molecular weight of 349.45 g/mol. Its IUPAC name is 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
PubChem CID7720500
Molecular FormulaC22H25N2O2+
Molecular Weight349.45 g/mol
Exact Mass349.19
IUPAC Name6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(C[NH+]3CCN(c4ccccc4)CC3)c2cc1C
InChIInChI=1S/C22H24N2O2/c1-16-12-20-18(14-22(25)26-21(20)13-17(16)2)15-23-8-10-24(11-9-23)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3/p+1
InChIKeyWSOPBHLOZYJUPO-UHFFFAOYSA-O
XLogP2.31
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-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

Related Compounds

4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2460329
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate
CID 44664023
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826
6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2124723
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
CID 44664592
6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2690286
4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2655633
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 7720349
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 87019513
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one (CID 7720500) is 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one is Cc1cc2oc(=O)cc(C[NH+]3CCN(c4ccccc4)CC3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
The InChIKey is WSOPBHLOZYJUPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O2/c1-16-12-20-18(14-22(25)26-21(20)13-17(16)2)15-23-8-10-24(11-9-23)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3/p+1.
What are the key properties of 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one has a molecular weight of 349.45 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 7720500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).