ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate

C20H28N6O3 — CID 20903808

IUPACethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2nnc3ccc(N4CCCC4)nn23)C1
InChIInChI=1S/C20H28N6O3/c1-2-29-20(28)15-6-5-13-25(14-15)19(27)10-9-17-22-21-16-7-8-18(23-26(16)17)24-11-3-4-12-24/h7-8,15H,2-6,9-14H2,1H3
InChIKeyZKZDGJJAPPVFAQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.46
Rot. Bonds6

About ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate

ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 20903808) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
PubChem CID20903808
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Nameethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2nnc3ccc(N4CCCC4)nn23)C1
InChIInChI=1S/C20H28N6O3/c1-2-29-20(28)15-6-5-13-25(14-15)19(27)10-9-17-22-21-16-7-8-18(23-26(16)17)24-11-3-4-12-24/h7-8,15H,2-6,9-14H2,1H3
InChIKeyZKZDGJJAPPVFAQ-UHFFFAOYSA-N
XLogP1.46
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
CID 155778760
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 20903864
ethyl 1-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperidine-3-carboxylate
CID 110675476
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
ethyl 1-[3-(2-methylimidazo[1,2-a]pyridin-3-yl)propanoyl]piperidine-3-carboxylate
CID 84565211
ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]piperidine-3-carboxylate
CID 110678658
ethyl 1-[3-(1H-imidazol-5-yl)propanoyl]piperidine-3-carboxylate
CID 110697880
ethyl 1-[1-(6-methylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 121118394
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
N-(3,5-dimethoxyphenyl)-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20904002

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate (CID 20903808) is ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCc2nnc3ccc(N4CCCC4)nn23)C1.
What is the InChIKey of ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is ZKZDGJJAPPVFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-2-29-20(28)15-6-5-13-25(14-15)19(27)10-9-17-22-21-16-7-8-18(23-26(16)17)24-11-3-4-12-24/h7-8,15H,2-6,9-14H2,1H3.
What are the key properties of ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 20903808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).