10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane

C21H24N4 — CID 24899100

IUPAC10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane
SMILESCN1C2CCCCC1CN(c1ccc(C#Cc3ccccc3)nn1)C2
InChIInChI=1S/C21H24N4/c1-24-19-9-5-6-10-20(24)16-25(15-19)21-14-13-18(22-23-21)12-11-17-7-3-2-4-8-17/h2-4,7-8,13-14,19-20H,5-6,9-10,15-16H2,1H3
InChIKeyRWWRLSSNDHDIJD-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.94
Rot. Bonds1

About 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane

10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane (PubChem CID 24899100) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane.

Molecular Properties

Compound Name10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane
PubChem CID24899100
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane
SMILESCN1C2CCCCC1CN(c1ccc(C#Cc3ccccc3)nn1)C2
InChIInChI=1S/C21H24N4/c1-24-19-9-5-6-10-20(24)16-25(15-19)21-14-13-18(22-23-21)12-11-17-7-3-2-4-8-17/h2-4,7-8,13-14,19-20H,5-6,9-10,15-16H2,1H3
InChIKeyRWWRLSSNDHDIJD-UHFFFAOYSA-N
XLogP2.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane?
The IUPAC name of 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane (CID 24899100) is 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane.
What is the SMILES notation for 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane?
The canonical SMILES for 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane is CN1C2CCCCC1CN(c1ccc(C#Cc3ccccc3)nn1)C2.
What is the InChIKey of 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane?
The InChIKey is RWWRLSSNDHDIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-24-19-9-5-6-10-20(24)16-25(15-19)21-14-13-18(22-23-21)12-11-17-7-3-2-4-8-17/h2-4,7-8,13-14,19-20H,5-6,9-10,15-16H2,1H3.
What are the key properties of 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane?
10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane has a molecular weight of 332.45 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-8-[6-(2-phenylethynyl)pyridazin-3-yl]-8,10-diazabicyclo[4.3.1]decane is sourced from PubChem (CID 24899100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).