3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate

C27H37N3O2 — CID 143579584

IUPAC3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate
SMILESC1CCC2(CC1)CCN(C1CCC1)CC2.COC(=O)c1ccc(-c2ccc(C)nn2)cc1
InChIInChI=1S/C14H25N.C13H12N2O2/c1-2-7-14(8-3-1)9-11-15(12-10-14)13-5-4-6-13;1-9-3-8-12(15-14-9)10-4-6-11(7-5-10)13(16)17-2/h13H,1-12H2;3-8H,1-2H3
InChIKeyZIFHUVGYDNPXMJ-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.82
Rot. Bonds3

About 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate

3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate (PubChem CID 143579584) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate.

Molecular Properties

Compound Name3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate
PubChem CID143579584
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate
SMILESC1CCC2(CC1)CCN(C1CCC1)CC2.COC(=O)c1ccc(-c2ccc(C)nn2)cc1
InChIInChI=1S/C14H25N.C13H12N2O2/c1-2-7-14(8-3-1)9-11-15(12-10-14)13-5-4-6-13;1-9-3-8-12(15-14-9)10-4-6-11(7-5-10)13(16)17-2/h13H,1-12H2;3-8H,1-2H3
InChIKeyZIFHUVGYDNPXMJ-UHFFFAOYSA-N
XLogP5.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate?
The IUPAC name of 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate (CID 143579584) is 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate.
What is the SMILES notation for 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate?
The canonical SMILES for 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate is C1CCC2(CC1)CCN(C1CCC1)CC2.COC(=O)c1ccc(-c2ccc(C)nn2)cc1.
What is the InChIKey of 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate?
The InChIKey is ZIFHUVGYDNPXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N.C13H12N2O2/c1-2-7-14(8-3-1)9-11-15(12-10-14)13-5-4-6-13;1-9-3-8-12(15-14-9)10-4-6-11(7-5-10)13(16)17-2/h13H,1-12H2;3-8H,1-2H3.
What are the key properties of 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate?
3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate has a molecular weight of 435.61 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate is sourced from PubChem (CID 143579584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).