(1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C19H16N4 — CID 102119858

IUPAC(1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESc1ccc(-c2nnc(-c3ccccn3)c3c2[C@@H]2CC[C@H]3C2)nc1
InChIInChI=1S/C19H16N4/c1-3-9-20-14(5-1)18-16-12-7-8-13(11-12)17(16)19(23-22-18)15-6-2-4-10-21-15/h1-6,9-10,12-13H,7-8,11H2/t12-,13+
InChIKeySEOZNTUJBHFGHU-BETUJISGSA-N
MW300.37 g/mol
LogP3.97
Rot. Bonds2

About (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

(1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 102119858) has the molecular formula C19H16N4 and a molecular weight of 300.37 g/mol. Its IUPAC name is (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID102119858
Molecular FormulaC19H16N4
Molecular Weight300.37 g/mol
Exact Mass300.14
IUPAC Name(1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESc1ccc(-c2nnc(-c3ccccn3)c3c2[C@@H]2CC[C@H]3C2)nc1
InChIInChI=1S/C19H16N4/c1-3-9-20-14(5-1)18-16-12-7-8-13(11-12)17(16)19(23-22-18)15-6-2-4-10-21-15/h1-6,9-10,12-13H,7-8,11H2/t12-,13+
InChIKeySEOZNTUJBHFGHU-BETUJISGSA-N
XLogP3.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,10S,11S)-5,8-dipyridin-2-yl-6,7-diazaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4(9),5,7,13,15,17,19,21,23-nonaene
CID 102227600
5,8,13,16-tetrapyridin-2-yl-6,7,14,15-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene
CID 101424910
2-(3,5,7-tripyridin-2-ylcyclooctyl)pyridine
CID 58652114
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
1,4-dipyridin-2-yl-5,6,7,8-tetrahydrophthalazine
CID 15911741
2-(6-cyclopropylcyclohexa-1,5-dien-1-yl)pyridine
CID 143636701
3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid
CID 70237355
3-methyl-6-phenyl-4,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 90195113
2-[3-(3,5-dipyridin-2-ylcyclohexyl)-5-pyridin-2-ylcyclohexyl]pyridine
CID 58652054
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 102119858) is (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is c1ccc(-c2nnc(-c3ccccn3)c3c2[C@@H]2CC[C@H]3C2)nc1.
What is the InChIKey of (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is SEOZNTUJBHFGHU-BETUJISGSA-N. The full InChI is InChI=1S/C19H16N4/c1-3-9-20-14(5-1)18-16-12-7-8-13(11-12)17(16)19(23-22-18)15-6-2-4-10-21-15/h1-6,9-10,12-13H,7-8,11H2/t12-,13+.
What are the key properties of (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
(1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 300.37 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 102119858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).