4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one

C25H28N2O5 — CID 32578944

IUPAC4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C)cc34)CC2)cc1OC
InChIInChI=1S/C25H28N2O5/c1-16-11-20-19(14-24(28)32-22(20)12-17(16)2)15-26-7-9-27(10-8-26)25(29)18-5-6-21(30-3)23(13-18)31-4/h5-6,11-14H,7-10,15H2,1-4H3
InChIKeyWEJUYPUVGQQART-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.39
Rot. Bonds5

About 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one

4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (PubChem CID 32578944) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
PubChem CID32578944
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C)cc34)CC2)cc1OC
InChIInChI=1S/C25H28N2O5/c1-16-11-20-19(14-24(28)32-22(20)12-17(16)2)15-26-7-9-27(10-8-26)25(29)18-5-6-21(30-3)23(13-18)31-4/h5-6,11-14H,7-10,15H2,1-4H3
InChIKeyWEJUYPUVGQQART-UHFFFAOYSA-N
XLogP3.39
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.39
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

4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
CID 35209077
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (CID 32578944) is 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is COc1ccc(C(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C)cc34)CC2)cc1OC.
What is the InChIKey of 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is WEJUYPUVGQQART-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-16-11-20-19(14-24(28)32-22(20)12-17(16)2)15-26-7-9-27(10-8-26)25(29)18-5-6-21(30-3)23(13-18)31-4/h5-6,11-14H,7-10,15H2,1-4H3.
What are the key properties of 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 436.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 32578944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).