methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate

C13H17N3O3 — CID 102544920

IUPACmethyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C=O)CC2)c(C)c1
InChIInChI=1S/C13H17N3O3/c1-10-7-11(13(18)19-2)8-14-12(10)16-5-3-15(9-17)4-6-16/h7-9H,3-6H2,1-2H3
InChIKeyDKFSDOMFPVCRBM-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.46
Rot. Bonds3

About methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate

methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate (PubChem CID 102544920) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate
PubChem CID102544920
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C=O)CC2)c(C)c1
InChIInChI=1S/C13H17N3O3/c1-10-7-11(13(18)19-2)8-14-12(10)16-5-3-15(9-17)4-6-16/h7-9H,3-6H2,1-2H3
InChIKeyDKFSDOMFPVCRBM-UHFFFAOYSA-N
XLogP0.46
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate (CID 102544920) is methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate is COC(=O)c1cnc(N2CCN(C=O)CC2)c(C)c1.
What is the InChIKey of methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate?
The InChIKey is DKFSDOMFPVCRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10-7-11(13(18)19-2)8-14-12(10)16-5-3-15(9-17)4-6-16/h7-9H,3-6H2,1-2H3.
What are the key properties of methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate?
methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-formylpiperazin-1-yl)-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 102544920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).