5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile

C23H26ClN7O — CID 130466200

IUPAC5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile
SMILESCc1cc(C(O)CN2CCC3(CC2)CCN(c2ccc4nncn4n2)C3)c(Cl)cc1C#N
InChIInChI=1S/C23H26ClN7O/c1-16-10-18(19(24)11-17(16)12-25)20(32)13-29-7-4-23(5-8-29)6-9-30(14-23)22-3-2-21-27-26-15-31(21)28-22/h2-3,10-11,15,20,32H,4-9,13-14H2,1H3
InChIKeySXSZZDQDUBFFOV-UHFFFAOYSA-N
MW451.96 g/mol
LogP2.98
Rot. Bonds4

About 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile

5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile (PubChem CID 130466200) has the molecular formula C23H26ClN7O and a molecular weight of 451.96 g/mol. Its IUPAC name is 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile
PubChem CID130466200
Molecular FormulaC23H26ClN7O
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC Name5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile
SMILESCc1cc(C(O)CN2CCC3(CC2)CCN(c2ccc4nncn4n2)C3)c(Cl)cc1C#N
InChIInChI=1S/C23H26ClN7O/c1-16-10-18(19(24)11-17(16)12-25)20(32)13-29-7-4-23(5-8-29)6-9-30(14-23)22-3-2-21-27-26-15-31(21)28-22/h2-3,10-11,15,20,32H,4-9,13-14H2,1H3
InChIKeySXSZZDQDUBFFOV-UHFFFAOYSA-N
XLogP2.98
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile with MolForge

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Related Compounds

5-[(1R)-1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130466213
6-[(1S)-1-hydroxy-2-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methylpyridine-3-carbonitrile
CID 130466209
5-[1-hydroxy-2-[8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283920
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
5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130466190
3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile
CID 130388375
6-[(1R)-2-(2,8-diazaspiro[4.5]decan-8-yl)-1-hydroxyethyl]-4-methylpyridine-3-carbonitrile
CID 130466183
6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 121483477
6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 121185358
2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155850642
2-[4-[6-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 165434332
6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one
CID 130449750

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile?
The IUPAC name of 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile (CID 130466200) is 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile is Cc1cc(C(O)CN2CCC3(CC2)CCN(c2ccc4nncn4n2)C3)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile?
The InChIKey is SXSZZDQDUBFFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O/c1-16-10-18(19(24)11-17(16)12-25)20(32)13-29-7-4-23(5-8-29)6-9-30(14-23)22-3-2-21-27-26-15-31(21)28-22/h2-3,10-11,15,20,32H,4-9,13-14H2,1H3.
What are the key properties of 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile?
5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile has a molecular weight of 451.96 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 130466200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).