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

C19H18N4 — CID 11822794

IUPAC(1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene
SMILESc1ccc(C2=NN=C(c3ccccn3)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)nc1
InChIInChI=1S/C19H18N4/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/h1-6,9-10,12-13,16-17H,7-8,11H2/t12-,13+,16+,17-
InChIKeyLTWXLLUBOZFWTI-GANFFNEQSA-N
MW302.38 g/mol
LogP3.35
Rot. Bonds2

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

(1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene (PubChem CID 11822794) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is (1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene.

Molecular Properties

Compound Name(1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene
PubChem CID11822794
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name(1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene
SMILESc1ccc(C2=NN=C(c3ccccn3)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)nc1
InChIInChI=1S/C19H18N4/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/h1-6,9-10,12-13,16-17H,7-8,11H2/t12-,13+,16+,17-
InChIKeyLTWXLLUBOZFWTI-GANFFNEQSA-N
XLogP3.35
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene?
The IUPAC name of (1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene (CID 11822794) is (1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene.
What is the SMILES notation for (1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene?
The canonical SMILES for (1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene is c1ccc(C2=NN=C(c3ccccn3)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)nc1.
What is the InChIKey of (1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene?
The InChIKey is LTWXLLUBOZFWTI-GANFFNEQSA-N. The full InChI is InChI=1S/C19H18N4/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/h1-6,9-10,12-13,16-17H,7-8,11H2/t12-,13+,16+,17-.
What are the key properties of (1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene?
(1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene has a molecular weight of 302.38 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene is sourced from PubChem (CID 11822794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).