butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate

C23H28N6O3 — CID 42655687

IUPACbutyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCCN(c3ccc4nnc(C)n4n3)C2)cc1
InChIInChI=1S/C23H28N6O3/c1-3-4-14-32-23(31)17-7-9-19(10-8-17)24-22(30)18-6-5-13-28(15-18)21-12-11-20-26-25-16(2)29(20)27-21/h7-12,18H,3-6,13-15H2,1-2H3,(H,24,30)
InChIKeyVQGJUZNMBJUWMF-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.24
Rot. Bonds7

About butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate

butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 42655687) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate
PubChem CID42655687
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Namebutyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCCN(c3ccc4nnc(C)n4n3)C2)cc1
InChIInChI=1S/C23H28N6O3/c1-3-4-14-32-23(31)17-7-9-19(10-8-17)24-22(30)18-6-5-13-28(15-18)21-12-11-20-26-25-16(2)29(20)27-21/h7-12,18H,3-6,13-15H2,1-2H3,(H,24,30)
InChIKeyVQGJUZNMBJUWMF-UHFFFAOYSA-N
XLogP3.24
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 97161733
N-(3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653282
(3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39315199
(3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39313049
(3R)-N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310132
N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653402
ethyl 4-[[1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]benzoate
CID 29134263
(3S)-N-(4-acetamidophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39352624
ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 121070672
1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 42654286
(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310763
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-phenylpiperidine-3-carboxamide
CID 133488886

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate (CID 42655687) is butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CCCN(c3ccc4nnc(C)n4n3)C2)cc1.
What is the InChIKey of butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is VQGJUZNMBJUWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-4-14-32-23(31)17-7-9-19(10-8-17)24-22(30)18-6-5-13-28(15-18)21-12-11-20-26-25-16(2)29(20)27-21/h7-12,18H,3-6,13-15H2,1-2H3,(H,24,30).
What are the key properties of butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate?
butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 436.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 42655687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).