1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C22H28N6O3 — CID 53038507

IUPAC1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(OC)cc4)n3n2)CC1
InChIInChI=1S/C22H28N6O3/c1-30-15-3-12-23-22(29)17-10-13-27(14-11-17)20-9-8-19-24-25-21(28(19)26-20)16-4-6-18(31-2)7-5-16/h4-9,17H,3,10-15H2,1-2H3,(H,23,29)
InChIKeyMOFHEBSRWJHLMF-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.17
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 53038507) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID53038507
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(OC)cc4)n3n2)CC1
InChIInChI=1S/C22H28N6O3/c1-30-15-3-12-23-22(29)17-10-13-27(14-11-17)20-9-8-19-24-25-21(28(19)26-20)16-4-6-18(31-2)7-5-16/h4-9,17H,3,10-15H2,1-2H3,(H,23,29)
InChIKeyMOFHEBSRWJHLMF-UHFFFAOYSA-N
XLogP2.17
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783079
N-[(2R)-butan-2-yl]-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 92889356
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 50783103
N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 50783316
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 92889362
N-[2-(diethylamino)ethyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 50783320
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 92889443
1-[5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 46338211
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50783184
N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783301

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 53038507) is 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(OC)cc4)n3n2)CC1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is MOFHEBSRWJHLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-30-15-3-12-23-22(29)17-10-13-27(14-11-17)20-9-8-19-24-25-21(28(19)26-20)16-4-6-18(31-2)7-5-16/h4-9,17H,3,10-15H2,1-2H3,(H,23,29).
What are the key properties of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 53038507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).