7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine

C25H34N6 — CID 155662113

IUPAC7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine
SMILESCc1nn(C)cc1-c1ccc(NC2CC3(CCN(CC4CC5C=CC4C5)CC3)C2)nn1
InChIInChI=1S/C25H34N6/c1-17-22(16-30(2)29-17)23-5-6-24(28-27-23)26-21-13-25(14-21)7-9-31(10-8-25)15-20-12-18-3-4-19(20)11-18/h3-6,16,18-21H,7-15H2,1-2H3,(H,26,28)
InChIKeyRQPXMLQXTWCPIK-UHFFFAOYSA-N
MW418.59 g/mol
LogP4.05
Rot. Bonds5

About 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine

7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine (PubChem CID 155662113) has the molecular formula C25H34N6 and a molecular weight of 418.59 g/mol. Its IUPAC name is 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine.

Molecular Properties

Compound Name7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine
PubChem CID155662113
Molecular FormulaC25H34N6
Molecular Weight418.59 g/mol
Exact Mass418.28
IUPAC Name7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine
SMILESCc1nn(C)cc1-c1ccc(NC2CC3(CCN(CC4CC5C=CC4C5)CC3)C2)nn1
InChIInChI=1S/C25H34N6/c1-17-22(16-30(2)29-17)23-5-6-24(28-27-23)26-21-13-25(14-21)7-9-31(10-8-25)15-20-12-18-3-4-19(20)11-18/h3-6,16,18-21H,7-15H2,1-2H3,(H,26,28)
InChIKeyRQPXMLQXTWCPIK-UHFFFAOYSA-N
XLogP4.05
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine?
The IUPAC name of 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine (CID 155662113) is 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine.
What is the SMILES notation for 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine?
The canonical SMILES for 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine is Cc1nn(C)cc1-c1ccc(NC2CC3(CCN(CC4CC5C=CC4C5)CC3)C2)nn1.
What is the InChIKey of 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine?
The InChIKey is RQPXMLQXTWCPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6/c1-17-22(16-30(2)29-17)23-5-6-24(28-27-23)26-21-13-25(14-21)7-9-31(10-8-25)15-20-12-18-3-4-19(20)11-18/h3-6,16,18-21H,7-15H2,1-2H3,(H,26,28).
What are the key properties of 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine?
7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine has a molecular weight of 418.59 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine is sourced from PubChem (CID 155662113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).