7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine

C23H36N6 — CID 138562476

IUPAC7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine
SMILESCc1nn(C)cc1-c1ccc(NC2CC3(CCN(CCC(C)(C)C)CC3)C2)nn1
InChIInChI=1S/C23H36N6/c1-17-19(16-28(5)27-17)20-6-7-21(26-25-20)24-18-14-23(15-18)9-12-29(13-10-23)11-8-22(2,3)4/h6-7,16,18H,8-15H2,1-5H3,(H,24,26)
InChIKeyDCFXREFTKLGTJB-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.28
Rot. Bonds5

About 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine

7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine (PubChem CID 138562476) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine.

Molecular Properties

Compound Name7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine
PubChem CID138562476
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine
SMILESCc1nn(C)cc1-c1ccc(NC2CC3(CCN(CCC(C)(C)C)CC3)C2)nn1
InChIInChI=1S/C23H36N6/c1-17-19(16-28(5)27-17)20-6-7-21(26-25-20)24-18-14-23(15-18)9-12-29(13-10-23)11-8-22(2,3)4/h6-7,16,18H,8-15H2,1-5H3,(H,24,26)
InChIKeyDCFXREFTKLGTJB-UHFFFAOYSA-N
XLogP4.28
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine?
The IUPAC name of 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine (CID 138562476) is 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine.
What is the SMILES notation for 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine?
The canonical SMILES for 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine is Cc1nn(C)cc1-c1ccc(NC2CC3(CCN(CCC(C)(C)C)CC3)C2)nn1.
What is the InChIKey of 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine?
The InChIKey is DCFXREFTKLGTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-17-19(16-28(5)27-17)20-6-7-21(26-25-20)24-18-14-23(15-18)9-12-29(13-10-23)11-8-22(2,3)4/h6-7,16,18H,8-15H2,1-5H3,(H,24,26).
What are the key properties of 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine?
7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine has a molecular weight of 396.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbutyl)-N-[6-(1,3-dimethylpyrazol-4-yl)pyridazin-3-yl]-7-azaspiro[3.5]nonan-2-amine is sourced from PubChem (CID 138562476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).