2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde

C25H32N4O — CID 87626174

IUPAC2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde
SMILESO=CCc1ccc(-c2ccc(N3CCC4(CC3)CCN(C3CCC3)CC4)nn2)cc1
InChIInChI=1S/C25H32N4O/c30-19-10-20-4-6-21(7-5-20)23-8-9-24(27-26-23)29-17-13-25(14-18-29)11-15-28(16-12-25)22-2-1-3-22/h4-9,19,22H,1-3,10-18H2
InChIKeyXSKXGBAQARSNBX-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.12
Rot. Bonds5

About 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde

2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde (PubChem CID 87626174) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde
PubChem CID87626174
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde
SMILESO=CCc1ccc(-c2ccc(N3CCC4(CC3)CCN(C3CCC3)CC4)nn2)cc1
InChIInChI=1S/C25H32N4O/c30-19-10-20-4-6-21(7-5-20)23-8-9-24(27-26-23)29-17-13-25(14-18-29)11-15-28(16-12-25)22-2-1-3-22/h4-9,19,22H,1-3,10-18H2
InChIKeyXSKXGBAQARSNBX-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

9-cyclobutyl-3-(6-pyrimidin-5-ylpyridazin-3-yl)-3,9-diazaspiro[5.5]undecane
CID 24872312
9-cyclobutyl-3-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-3,9-diazaspiro[5.5]undecane
CID 59818870
3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-9-cyclobutyl-3,9-diazaspiro[5.5]undecane
CID 59818730
[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 59818670
9-cyclobutyl-3-(6-pyridin-2-ylpyridazin-3-yl)-3,9-diazaspiro[5.5]undecane
CID 59818869
9-cyclobutyl-3-[6-(3-propan-2-yloxyphenyl)pyridazin-3-yl]-3,9-diazaspiro[5.5]undecane
CID 59818679
9-cyclobutyl-3-[6-(5-fluoro-2-methoxyphenyl)pyridazin-3-yl]-3,9-diazaspiro[5.5]undecane
CID 24873344
1-(4-cyclobutylpiperazin-1-yl)-3-[4-[6-(3,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]propan-2-one
CID 143404073
3-cyclobutyl-3-azaspiro[5.5]undecane;methyl 4-(6-methylpyridazin-3-yl)benzoate
CID 143579584
9-cyclobutyl-3-(4-pyridin-4-ylphenyl)-3,9-diazaspiro[5.5]undecane
CID 59818719
2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57443035
ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate
CID 57443180

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde (CID 87626174) is 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde is O=CCc1ccc(-c2ccc(N3CCC4(CC3)CCN(C3CCC3)CC4)nn2)cc1.
What is the InChIKey of 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde?
The InChIKey is XSKXGBAQARSNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c30-19-10-20-4-6-21(7-5-20)23-8-9-24(27-26-23)29-17-13-25(14-18-29)11-15-28(16-12-25)22-2-1-3-22/h4-9,19,22H,1-3,10-18H2.
What are the key properties of 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde?
2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde has a molecular weight of 404.56 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(9-cyclobutyl-3,9-diazaspiro[5.5]undecan-3-yl)pyridazin-3-yl]phenyl]acetaldehyde is sourced from PubChem (CID 87626174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).