4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid

C24H26N6O3 — CID 134264032

IUPAC4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)CC1
InChIInChI=1S/C24H26N6O3/c31-23(29-11-13-30(14-12-29)24(32)33)19-7-8-22(27-15-19)18-28(16-20-5-1-3-9-25-20)17-21-6-2-4-10-26-21/h1-10,15H,11-14,16-18H2,(H,32,33)
InChIKeyOPYRISFZOMAWFO-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.51
Rot. Bonds7

About 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid

4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid (PubChem CID 134264032) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
PubChem CID134264032
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)CC1
InChIInChI=1S/C24H26N6O3/c31-23(29-11-13-30(14-12-29)24(32)33)19-7-8-22(27-15-19)18-28(16-20-5-1-3-9-25-20)17-21-6-2-4-10-26-21/h1-10,15H,11-14,16-18H2,(H,32,33)
InChIKeyOPYRISFZOMAWFO-UHFFFAOYSA-N
XLogP2.51
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-(6-aminopyridine-3-carbonyl)piperazine-1-carboxylic acid
CID 86641079
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
CID 59434890
CID 59434890
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249233
ethyl 4-[6-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109157674
1-methyl-1-(pyridin-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47490267
[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109258694
4-[6-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109155012

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid (CID 134264032) is 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)CC1.
What is the InChIKey of 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is OPYRISFZOMAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c31-23(29-11-13-30(14-12-29)24(32)33)19-7-8-22(27-15-19)18-28(16-20-5-1-3-9-25-20)17-21-6-2-4-10-26-21/h1-10,15H,11-14,16-18H2,(H,32,33).
What are the key properties of 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid?
4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134264032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).