8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine

C21H30N8O3 — CID 144885549

IUPAC8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine
SMILESCC1=C(N2CCC3(CCC(C)CC3)C2=O)COC1=O.NCc1ccc(-n2cnnn2)nn1.[H][H]
InChIInChI=1S/C15H21NO3.C6H7N7.H2/c1-10-3-5-15(6-4-10)7-8-16(14(15)18)12-9-19-13(17)11(12)2;7-3-5-1-2-6(10-9-5)13-4-8-11-12-13;/h10H,3-9H2,1-2H3;1-2,4H,3,7H2;1H
InChIKeyAFHVJXLWGGKCAF-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.40
Rot. Bonds3

About 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine

8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine (PubChem CID 144885549) has the molecular formula C21H30N8O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine.

Molecular Properties

Compound Name8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine
PubChem CID144885549
Molecular FormulaC21H30N8O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Name8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine
SMILESCC1=C(N2CCC3(CCC(C)CC3)C2=O)COC1=O.NCc1ccc(-n2cnnn2)nn1.[H][H]
InChIInChI=1S/C15H21NO3.C6H7N7.H2/c1-10-3-5-15(6-4-10)7-8-16(14(15)18)12-9-19-13(17)11(12)2;7-3-5-1-2-6(10-9-5)13-4-8-11-12-13;/h10H,3-9H2,1-2H3;1-2,4H,3,7H2;1H
InChIKeyAFHVJXLWGGKCAF-UHFFFAOYSA-N
XLogP1.40
TPSA142.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine?
The IUPAC name of 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine (CID 144885549) is 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine.
What is the SMILES notation for 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine?
The canonical SMILES for 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine is CC1=C(N2CCC3(CCC(C)CC3)C2=O)COC1=O.NCc1ccc(-n2cnnn2)nn1.[H][H].
What is the InChIKey of 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine?
The InChIKey is AFHVJXLWGGKCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C6H7N7.H2/c1-10-3-5-15(6-4-10)7-8-16(14(15)18)12-9-19-13(17)11(12)2;7-3-5-1-2-6(10-9-5)13-4-8-11-12-13;/h10H,3-9H2,1-2H3;1-2,4H,3,7H2;1H.
What are the key properties of 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine?
8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine has a molecular weight of 442.52 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(4-methyl-5-oxo-2H-furan-3-yl)-2-azaspiro[4.5]decan-1-one;molecular hydrogen;[6-(tetrazol-1-yl)pyridazin-3-yl]methanamine is sourced from PubChem (CID 144885549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).