methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate

C20H20N4O2 — CID 11581063

IUPACmethyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C20H20N4O2/c1-26-20(25)16-8-9-19(23-12-16)15-24(13-17-6-2-4-10-21-17)14-18-7-3-5-11-22-18/h2-12H,13-15H2,1H3
InChIKeyAXNDJIXGKOBJQU-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.86
Rot. Bonds7

About methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate

methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (PubChem CID 11581063) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
PubChem CID11581063
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C20H20N4O2/c1-26-20(25)16-8-9-19(23-12-16)15-24(13-17-6-2-4-10-21-17)14-18-7-3-5-11-22-18/h2-12H,13-15H2,1H3
InChIKeyAXNDJIXGKOBJQU-UHFFFAOYSA-N
XLogP2.86
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (CID 11581063) is methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is AXNDJIXGKOBJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-26-20(25)16-8-9-19(23-12-16)15-24(13-17-6-2-4-10-21-17)14-18-7-3-5-11-22-18/h2-12H,13-15H2,1H3.
What are the key properties of methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 11581063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).