[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C22H27N3O3 — CID 4878720

IUPAC[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-16-5-6-17(2)25(16)19-9-7-18(8-10-19)21(26)23-11-13-24(14-12-23)22(27)20-4-3-15-28-20/h5-10,20H,3-4,11-15H2,1-2H3
InChIKeyIVOPSAVQXUMXOP-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.56
Rot. Bonds3

About [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 4878720) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID4878720
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-16-5-6-17(2)25(16)19-9-7-18(8-10-19)21(26)23-11-13-24(14-12-23)22(27)20-4-3-15-28-20/h5-10,20H,3-4,11-15H2,1-2H3
InChIKeyIVOPSAVQXUMXOP-UHFFFAOYSA-N
XLogP2.56
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119267990
oxolan-2-yl-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]methanone
CID 110801198
N,N-dimethyl-4-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8933051
[4-[4-(2-methoxypyrimidin-5-yl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86274684
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807125
N-cyclohexyl-N-methyl-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55406002
[4-(4-hydroxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47098482
[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 94150695

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 4878720) is [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone is Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1.
What is the InChIKey of [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is IVOPSAVQXUMXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-5-6-17(2)25(16)19-9-7-18(8-10-19)21(26)23-11-13-24(14-12-23)22(27)20-4-3-15-28-20/h5-10,20H,3-4,11-15H2,1-2H3.
What are the key properties of [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 4878720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).