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

C21H26N6O3 — CID 50783079

IUPACN-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(OC)cc4)n3n2)CC1
InChIInChI=1S/C21H26N6O3/c1-29-14-11-22-21(28)16-9-12-26(13-10-16)19-8-7-18-23-24-20(27(18)25-19)15-3-5-17(30-2)6-4-15/h3-8,16H,9-14H2,1-2H3,(H,22,28)
InChIKeyDSSZZFKYMYHGOI-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.78
Rot. Bonds7

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

N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 50783079) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID50783079
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(OC)cc4)n3n2)CC1
InChIInChI=1S/C21H26N6O3/c1-29-14-11-22-21(28)16-9-12-26(13-10-16)19-8-7-18-23-24-20(27(18)25-19)15-3-5-17(30-2)6-4-15/h3-8,16H,9-14H2,1-2H3,(H,22,28)
InChIKeyDSSZZFKYMYHGOI-UHFFFAOYSA-N
XLogP1.78
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.78
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

1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 53038507
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-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 50783316
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 50783103
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-methoxyethyl)-1-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070434
N-[2-(diethylamino)ethyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 50783320
N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
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
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 121072127

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 50783079) is N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is COCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(OC)cc4)n3n2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is DSSZZFKYMYHGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-29-14-11-22-21(28)16-9-12-26(13-10-16)19-8-7-18-23-24-20(27(18)25-19)15-3-5-17(30-2)6-4-15/h3-8,16H,9-14H2,1-2H3,(H,22,28).
What are the key properties of N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50783079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).