(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C18H24N4O2 — CID 78863039

IUPAC(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCO)CC2)c(C)n1-c1ccccn1
InChIInChI=1S/C18H24N4O2/c1-14-13-16(15(2)22(14)17-5-3-4-6-19-17)18(24)21-9-7-20(8-10-21)11-12-23/h3-6,13,23H,7-12H2,1-2H3
InChIKeyXJKMPIMUDVTGDV-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.24
Rot. Bonds4

About (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 78863039) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID78863039
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCO)CC2)c(C)n1-c1ccccn1
InChIInChI=1S/C18H24N4O2/c1-14-13-16(15(2)22(14)17-5-3-4-6-19-17)18(24)21-9-7-20(8-10-21)11-12-23/h3-6,13,23H,7-12H2,1-2H3
InChIKeyXJKMPIMUDVTGDV-UHFFFAOYSA-N
XLogP1.24
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520501
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55634930
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55635346
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 60508114
7-[[4-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55789413
[(3R)-3-aminopyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 119412148
1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354818
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 120659674
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[(3R)-3-(2-hydroxyethyl)morpholin-4-yl]methanone
CID 97251314
N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634446
(2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116249
2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 119393360

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 78863039) is (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(CCO)CC2)c(C)n1-c1ccccn1.
What is the InChIKey of (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is XJKMPIMUDVTGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-14-13-16(15(2)22(14)17-5-3-4-6-19-17)18(24)21-9-7-20(8-10-21)11-12-23/h3-6,13,23H,7-12H2,1-2H3.
What are the key properties of (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 328.42 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 78863039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).