1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde

C26H28N8O3 — CID 145324816

IUPAC1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde
SMILESCN1CCN(C)CC1.Cc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C=O)cn4)nn23)no1
InChIInChI=1S/C20H14N6O3.C6H14N2/c1-12-8-17(25-29-12)19-23-22-18-15-4-2-3-5-16(15)20(24-26(18)19)28-11-14-7-6-13(10-27)9-21-14;1-7-3-5-8(2)6-4-7/h2-10H,11H2,1H3;3-6H2,1-2H3
InChIKeyMCJQKGOFVBMZJD-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.89
Rot. Bonds5

About 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde

1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde (PubChem CID 145324816) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde
PubChem CID145324816
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde
SMILESCN1CCN(C)CC1.Cc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C=O)cn4)nn23)no1
InChIInChI=1S/C20H14N6O3.C6H14N2/c1-12-8-17(25-29-12)19-23-22-18-15-4-2-3-5-16(15)20(24-26(18)19)28-11-14-7-6-13(10-27)9-21-14;1-7-3-5-8(2)6-4-7/h2-10H,11H2,1H3;3-6H2,1-2H3
InChIKeyMCJQKGOFVBMZJD-UHFFFAOYSA-N
XLogP2.89
TPSA114.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde?
The IUPAC name of 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde (CID 145324816) is 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde?
The canonical SMILES for 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde is CN1CCN(C)CC1.Cc1cc(-c2nnc3c4ccccc4c(OCc4ccc(C=O)cn4)nn23)no1.
What is the InChIKey of 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde?
The InChIKey is MCJQKGOFVBMZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O3.C6H14N2/c1-12-8-17(25-29-12)19-23-22-18-15-4-2-3-5-16(15)20(24-26(18)19)28-11-14-7-6-13(10-27)9-21-14;1-7-3-5-8(2)6-4-7/h2-10H,11H2,1H3;3-6H2,1-2H3.
What are the key properties of 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde?
1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde has a molecular weight of 500.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 145324816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).