methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate

C20H23N3O4 — CID 110801290

IUPACmethyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C20H23N3O4/c1-27-19(25)9-8-18(24)22-12-14-23(15-13-22)20(26)16-4-6-17(7-5-16)21-10-2-3-11-21/h2-7,10-11H,8-9,12-15H2,1H3
InChIKeyOGJSXPHITZZSFC-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.71
Rot. Bonds5

About methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate

methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate (PubChem CID 110801290) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate
PubChem CID110801290
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namemethyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C20H23N3O4/c1-27-19(25)9-8-18(24)22-12-14-23(15-13-22)20(26)16-4-6-17(7-5-16)21-10-2-3-11-21/h2-7,10-11H,8-9,12-15H2,1H3
InChIKeyOGJSXPHITZZSFC-UHFFFAOYSA-N
XLogP1.71
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801344
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483
[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108533978
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 33003765
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17401505
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
(4-phenylphenyl)-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]methanone
CID 108533783
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate (CID 110801290) is methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate is COC(=O)CCC(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate?
The InChIKey is OGJSXPHITZZSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-27-19(25)9-8-18(24)22-12-14-23(15-13-22)20(26)16-4-6-17(7-5-16)21-10-2-3-11-21/h2-7,10-11H,8-9,12-15H2,1H3.
What are the key properties of methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate?
methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate has a molecular weight of 369.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 110801290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).