[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone

C23H27N5O3 — CID 86958860

IUPAC[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCN(c4cncc(OC)n4)CC3)c2C)cc1
InChIInChI=1S/C23H27N5O3/c1-16-13-20(17(2)28(16)18-5-7-19(30-3)8-6-18)23(29)27-11-9-26(10-12-27)21-14-24-15-22(25-21)31-4/h5-8,13-15H,9-12H2,1-4H3
InChIKeyAVQYPHOEEPEXRN-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.86
Rot. Bonds5

About [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone

[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone (PubChem CID 86958860) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
PubChem CID86958860
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCN(c4cncc(OC)n4)CC3)c2C)cc1
InChIInChI=1S/C23H27N5O3/c1-16-13-20(17(2)28(16)18-5-7-19(30-3)8-6-18)23(29)27-11-9-26(10-12-27)21-14-24-15-22(25-21)31-4/h5-8,13-15H,9-12H2,1-4H3
InChIKeyAVQYPHOEEPEXRN-UHFFFAOYSA-N
XLogP2.86
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 55972979
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958922
(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
furan-2-yl-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 171690760
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 78863289
(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid
CID 125120584
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
(1,5-dimethylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51310306
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone (CID 86958860) is [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone is COc1ccc(-n2c(C)cc(C(=O)N3CCN(c4cncc(OC)n4)CC3)c2C)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone?
The InChIKey is AVQYPHOEEPEXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16-13-20(17(2)28(16)18-5-7-19(30-3)8-6-18)23(29)27-11-9-26(10-12-27)21-14-24-15-22(25-21)31-4/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone?
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone has a molecular weight of 421.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 86958860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).