(1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane

C22H28N4 — CID 166619226

IUPAC(1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCc1ccc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](c4ccccc4)N2C3)nn1
InChIInChI=1S/C22H28N4/c1-16-10-11-22(24-23-16)25-13-17-12-19(15-25)21-9-5-8-20(26(21)14-17)18-6-3-2-4-7-18/h2-4,6-7,10-11,17,19-21H,5,8-9,12-15H2,1H3/t17-,19+,20+,21-/m0/s1
InChIKeySOUHRUMAUXMQJK-KCLUMXDGSA-N
MW348.49 g/mol
LogP3.84
Rot. Bonds2

About (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane

(1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane (PubChem CID 166619226) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane.

Molecular Properties

Compound Name(1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
PubChem CID166619226
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name(1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCc1ccc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](c4ccccc4)N2C3)nn1
InChIInChI=1S/C22H28N4/c1-16-10-11-22(24-23-16)25-13-17-12-19(15-25)21-9-5-8-20(26(21)14-17)18-6-3-2-4-7-18/h2-4,6-7,10-11,17,19-21H,5,8-9,12-15H2,1H3/t17-,19+,20+,21-/m0/s1
InChIKeySOUHRUMAUXMQJK-KCLUMXDGSA-N
XLogP3.84
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The IUPAC name of (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane (CID 166619226) is (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane.
What is the SMILES notation for (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The canonical SMILES for (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane is Cc1ccc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](c4ccccc4)N2C3)nn1.
What is the InChIKey of (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The InChIKey is SOUHRUMAUXMQJK-KCLUMXDGSA-N. The full InChI is InChI=1S/C22H28N4/c1-16-10-11-22(24-23-16)25-13-17-12-19(15-25)21-9-5-8-20(26(21)14-17)18-6-3-2-4-7-18/h2-4,6-7,10-11,17,19-21H,5,8-9,12-15H2,1H3/t17-,19+,20+,21-/m0/s1.
What are the key properties of (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
(1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane has a molecular weight of 348.49 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane is sourced from PubChem (CID 166619226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).