[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C23H26N4O4 — CID 55972979

IUPAC[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCN(C(=O)c4cc(C)no4)CC3)c2C)cc1
InChIInChI=1S/C23H26N4O4/c1-15-13-21(31-24-15)23(29)26-11-9-25(10-12-26)22(28)20-14-16(2)27(17(20)3)18-5-7-19(30-4)8-6-18/h5-8,13-14H,9-12H2,1-4H3
InChIKeySLEYUENTLXOSKX-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.00
Rot. Bonds4

About [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 55972979) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID55972979
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCN(C(=O)c4cc(C)no4)CC3)c2C)cc1
InChIInChI=1S/C23H26N4O4/c1-15-13-21(31-24-15)23(29)26-11-9-25(10-12-26)22(28)20-14-16(2)27(17(20)3)18-5-7-19(30-4)8-6-18/h5-8,13-14H,9-12H2,1-4H3
InChIKeySLEYUENTLXOSKX-UHFFFAOYSA-N
XLogP3.00
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958860
(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 111561461
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
methyl 4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxylate
CID 78904854
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid
CID 125120584
2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 125132212
(3-methyl-1,2-oxazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 20868333
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119638007

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 55972979) is [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is COc1ccc(-n2c(C)cc(C(=O)N3CCN(C(=O)c4cc(C)no4)CC3)c2C)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is SLEYUENTLXOSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-13-21(31-24-15)23(29)26-11-9-25(10-12-26)22(28)20-14-16(2)27(17(20)3)18-5-7-19(30-4)8-6-18/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 422.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 55972979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).