methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

C44H49BrN8O5 — CID 157165337

IUPACmethyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
SMILESC1CCOC1.COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CNCc2ccccn2)nc1
InChIInChI=1S/C20H20N4O2.C12H13N3.C8H8BrNO2.C4H8O/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;1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12;1-12-8(11)6-2-3-7(4-9)10-5-6;1-2-4-5-3-1/h2-12H,13-15H2,1H3;1-8,13H,9-10H2;2-3,5H,4H2,1H3;1-4H2
InChIKeyAMVOEHMDDMWXAB-UHFFFAOYSA-N
MW849.83 g/mol
LogP7.19
Rot. Bonds13

About methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 157165337) has the molecular formula C44H49BrN8O5 and a molecular weight of 849.83 g/mol. Its IUPAC name is methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Namemethyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
PubChem CID157165337
Molecular FormulaC44H49BrN8O5
Molecular Weight849.83 g/mol
Exact Mass848.30
IUPAC Namemethyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
SMILESC1CCOC1.COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CNCc2ccccn2)nc1
InChIInChI=1S/C20H20N4O2.C12H13N3.C8H8BrNO2.C4H8O/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;1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12;1-12-8(11)6-2-3-7(4-9)10-5-6;1-2-4-5-3-1/h2-12H,13-15H2,1H3;1-8,13H,9-10H2;2-3,5H,4H2,1H3;1-4H2
InChIKeyAMVOEHMDDMWXAB-UHFFFAOYSA-N
XLogP7.19
TPSA154.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.83
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine with MolForge

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Related Compounds

Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
Methyl 6-(oxan-4-ylcarbamoyl)pyridine-3-carboxylate;methyl 6-(pyrrolidine-1-carbonyl)pyridine-3-carboxylate;methyl 6-(3,3,3-trifluoropropylcarbamoyl)pyridine-3-carboxylate
CID 161989574
[3-(Pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
CID 101248686
Methyl 6-(5-methoxycarbonyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxylate
CID 168331329
Methyl 6-[[dipyridin-2-ylmethyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
CID 10814689
Methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 11581063
methyl 2-[(E)-2-[3,5,6-tris[(E)-2-(3-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 19937786
methyl 6-[(E)-2-[3,5,6-tris[(E)-2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 21746078
methyl 5-[(E)-2-[3,5,6-tris[(E)-2-(5-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 21746147
methyl 4-[(E)-2-[3,5,6-tris[(E)-2-(3-methoxycarbonyl-4-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 21746165

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (CID 157165337) is methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is C1CCOC1.COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CNCc2ccccn2)nc1.
What is the InChIKey of methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is AMVOEHMDDMWXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2.C12H13N3.C8H8BrNO2.C4H8O/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;1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12;1-12-8(11)6-2-3-7(4-9)10-5-6;1-2-4-5-3-1/h2-12H,13-15H2,1H3;1-8,13H,9-10H2;2-3,5H,4H2,1H3;1-4H2.
What are the key properties of methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 849.83 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate;oxolane;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 157165337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).