4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile

C23H23N3O4 — CID 127042305

IUPAC4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C#N)cc4)CC3)oc2c1
InChIInChI=1S/C23H23N3O4/c1-28-18-11-20(29-2)23-19(27)13-22(30-21(23)12-18)26-9-7-25(8-10-26)15-17-5-3-16(14-24)4-6-17/h3-6,11-13H,7-10,15H2,1-2H3
InChIKeyVYJOKCBNDLDJEC-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.00
Rot. Bonds5

About 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 127042305) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID127042305
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C#N)cc4)CC3)oc2c1
InChIInChI=1S/C23H23N3O4/c1-28-18-11-20(29-2)23-19(27)13-22(30-21(23)12-18)26-9-7-25(8-10-26)15-17-5-3-16(14-24)4-6-17/h3-6,11-13H,7-10,15H2,1-2H3
InChIKeyVYJOKCBNDLDJEC-UHFFFAOYSA-N
XLogP3.00
TPSA78.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

5,7-dimethoxy-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]chromen-4-one
CID 127028355
5,7-dimethoxy-2-[4-(2-phenylethyl)piperazin-1-yl]chromen-4-one
CID 127042921
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 166605362
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 8710918
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile (CID 127042305) is 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile is COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C#N)cc4)CC3)oc2c1.
What is the InChIKey of 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is VYJOKCBNDLDJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-28-18-11-20(29-2)23-19(27)13-22(30-21(23)12-18)26-9-7-25(8-10-26)15-17-5-3-16(14-24)4-6-17/h3-6,11-13H,7-10,15H2,1-2H3.
What are the key properties of 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 405.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5,7-dimethoxy-4-oxochromen-2-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 127042305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).