azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid

C68H88BBr5N12O5 — CID 158909472

IUPACazetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid
SMILESC1CNC1.Cc1ccc(-c2ccoc2)c(CN2CCC2)n1.Cc1ccc(Br)c(C)n1.Cc1ccc(Br)c(CBr)n1.Cc1ccc(Br)c(CN2CCC2)n1.Cc1ccc(Br)c(CN2CCC2)n1.Nc1ccc(C2CCOC2)c(CN2CCC2)n1.OB(O)c1ccoc1
InChIInChI=1S/C14H16N2O.C13H19N3O.2C10H13BrN2.C7H7Br2N.C7H8BrN.C4H5BO3.C3H7N/c1-11-3-4-13(12-5-8-17-10-12)14(15-11)9-16-6-2-7-16;14-13-3-2-11(10-4-7-17-9-10)12(15-13)8-16-5-1-6-16;2*1-8-3-4-9(11)10(12-8)7-13-5-2-6-13;1-5-2-3-6(9)7(4-8)10-5;1-5-3-4-7(8)6(2)9-5;6-5(7)4-1-2-8-3-4;1-2-4-3-1/h3-5,8,10H,2,6-7,9H2,1H3;2-3,10H,1,4-9H2,(H2,14,15);2*3-4H,2,5-7H2,1H3;2-3H,4H2,1H3;3-4H,1-2H3;1-3,6-7H;4H,1-3H2
InChIKeyJGLOOKIQSRUYLA-UHFFFAOYSA-N
MW1563.86 g/mol
LogP13.39
Rot. Bonds12

About azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid

azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid (PubChem CID 158909472) has the molecular formula C68H88BBr5N12O5 and a molecular weight of 1563.86 g/mol. Its IUPAC name is azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid.

Molecular Properties

Compound Nameazetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid
PubChem CID158909472
Molecular FormulaC68H88BBr5N12O5
Molecular Weight1563.86 g/mol
Exact Mass1558.30
IUPAC Nameazetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid
SMILESC1CNC1.Cc1ccc(-c2ccoc2)c(CN2CCC2)n1.Cc1ccc(Br)c(C)n1.Cc1ccc(Br)c(CBr)n1.Cc1ccc(Br)c(CN2CCC2)n1.Cc1ccc(Br)c(CN2CCC2)n1.Nc1ccc(C2CCOC2)c(CN2CCC2)n1.OB(O)c1ccoc1
InChIInChI=1S/C14H16N2O.C13H19N3O.2C10H13BrN2.C7H7Br2N.C7H8BrN.C4H5BO3.C3H7N/c1-11-3-4-13(12-5-8-17-10-12)14(15-11)9-16-6-2-7-16;14-13-3-2-11(10-4-7-17-9-10)12(15-13)8-16-5-1-6-16;2*1-8-3-4-9(11)10(12-8)7-13-5-2-6-13;1-5-2-3-6(9)7(4-8)10-5;1-5-3-4-7(8)6(2)9-5;6-5(7)4-1-2-8-3-4;1-2-4-3-1/h3-5,8,10H,2,6-7,9H2,1H3;2-3,10H,1,4-9H2,(H2,14,15);2*3-4H,2,5-7H2,1H3;2-3H,4H2,1H3;3-4H,1-2H3;1-3,6-7H;4H,1-3H2
InChIKeyJGLOOKIQSRUYLA-UHFFFAOYSA-N
XLogP13.39
TPSA204.32 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001563.86
LogP ≤ 513.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid?
The IUPAC name of azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid (CID 158909472) is azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid.
What is the SMILES notation for azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid?
The canonical SMILES for azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid is C1CNC1.Cc1ccc(-c2ccoc2)c(CN2CCC2)n1.Cc1ccc(Br)c(C)n1.Cc1ccc(Br)c(CBr)n1.Cc1ccc(Br)c(CN2CCC2)n1.Cc1ccc(Br)c(CN2CCC2)n1.Nc1ccc(C2CCOC2)c(CN2CCC2)n1.OB(O)c1ccoc1.
What is the InChIKey of azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid?
The InChIKey is JGLOOKIQSRUYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O.C13H19N3O.2C10H13BrN2.C7H7Br2N.C7H8BrN.C4H5BO3.C3H7N/c1-11-3-4-13(12-5-8-17-10-12)14(15-11)9-16-6-2-7-16;14-13-3-2-11(10-4-7-17-9-10)12(15-13)8-16-5-1-6-16;2*1-8-3-4-9(11)10(12-8)7-13-5-2-6-13;1-5-2-3-6(9)7(4-8)10-5;1-5-3-4-7(8)6(2)9-5;6-5(7)4-1-2-8-3-4;1-2-4-3-1/h3-5,8,10H,2,6-7,9H2,1H3;2-3,10H,1,4-9H2,(H2,14,15);2*3-4H,2,5-7H2,1H3;2-3H,4H2,1H3;3-4H,1-2H3;1-3,6-7H;4H,1-3H2.
What are the key properties of azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid?
azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid has a molecular weight of 1563.86 g/mol, XLogP of 13.39, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;bis(2-(azetidin-1-ylmethyl)-3-bromo-6-methylpyridine);2-(azetidin-1-ylmethyl)-3-(furan-3-yl)-6-methylpyridine;6-(azetidin-1-ylmethyl)-5-(oxolan-3-yl)pyridin-2-amine;3-bromo-2-(bromomethyl)-6-methylpyridine;3-bromo-2,6-dimethylpyridine;furan-3-ylboronic acid is sourced from PubChem (CID 158909472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).