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

C21H28N2O3 — CID 25471764

IUPAC7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(C(=O)CC(C)C)CC3)cc(=O)oc2c1C
InChIInChI=1S/C21H28N2O3/c1-14(2)11-19(24)23-9-7-22(8-10-23)13-17-12-20(25)26-21-16(4)15(3)5-6-18(17)21/h5-6,12,14H,7-11,13H2,1-4H3
InChIKeyLQABHHQQKSEFQI-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.10
Rot. Bonds4

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

7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 25471764) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID25471764
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCN(C(=O)CC(C)C)CC3)cc(=O)oc2c1C
InChIInChI=1S/C21H28N2O3/c1-14(2)11-19(24)23-9-7-22(8-10-23)13-17-12-20(25)26-21-16(4)15(3)5-6-18(17)21/h5-6,12,14H,7-11,13H2,1-4H3
InChIKeyLQABHHQQKSEFQI-UHFFFAOYSA-N
XLogP3.10
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 37446051
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 9261901
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 55601008
ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 16554670
4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 30776791
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845884
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one (CID 25471764) is 7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one is Cc1ccc2c(CN3CCN(C(=O)CC(C)C)CC3)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is LQABHHQQKSEFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14(2)11-19(24)23-9-7-22(8-10-23)13-17-12-20(25)26-21-16(4)15(3)5-6-18(17)21/h5-6,12,14H,7-11,13H2,1-4H3.
What are the key properties of 7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one?
7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 356.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 25471764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).