6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile

C22H24N8O3 — CID 130470696

IUPAC6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile
SMILESCOc1cc([C@@H](O)CN2CCC3(CC2)CCN(c2ccc4nncn4n2)C3=O)ncc1C#N
InChIInChI=1S/C22H24N8O3/c1-33-18-10-16(24-12-15(18)11-23)17(31)13-28-7-4-22(5-8-28)6-9-29(21(22)32)20-3-2-19-26-25-14-30(19)27-20/h2-3,10,12,14,17,31H,4-9,13H2,1H3/t17-/m0/s1
InChIKeyUVPYJOKALFYOHT-KRWDZBQOSA-N
MW448.49 g/mol
LogP0.95
Rot. Bonds5

About 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile

6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile (PubChem CID 130470696) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile
PubChem CID130470696
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile
SMILESCOc1cc([C@@H](O)CN2CCC3(CC2)CCN(c2ccc4nncn4n2)C3=O)ncc1C#N
InChIInChI=1S/C22H24N8O3/c1-33-18-10-16(24-12-15(18)11-23)17(31)13-28-7-4-22(5-8-28)6-9-29(21(22)32)20-3-2-19-26-25-14-30(19)27-20/h2-3,10,12,14,17,31H,4-9,13H2,1H3/t17-/m0/s1
InChIKeyUVPYJOKALFYOHT-KRWDZBQOSA-N
XLogP0.95
TPSA132.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile (CID 130470696) is 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile is COc1cc([C@@H](O)CN2CCC3(CC2)CCN(c2ccc4nncn4n2)C3=O)ncc1C#N.
What is the InChIKey of 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile?
The InChIKey is UVPYJOKALFYOHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-33-18-10-16(24-12-15(18)11-23)17(31)13-28-7-4-22(5-8-28)6-9-29(21(22)32)20-3-2-19-26-25-14-30(19)27-20/h2-3,10,12,14,17,31H,4-9,13H2,1H3/t17-/m0/s1.
What are the key properties of 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile?
6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile has a molecular weight of 448.49 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-hydroxy-2-[1-oxo-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 130470696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).