methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate

C19H28N6O3 — CID 20904053

IUPACmethyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12)C(C)C
InChIInChI=1S/C19H28N6O3/c1-13(2)18(19(27)28-3)20-17(26)10-9-15-22-21-14-7-8-16(23-25(14)15)24-11-5-4-6-12-24/h7-8,13,18H,4-6,9-12H2,1-3H3,(H,20,26)
InChIKeyMJXBVPCDUMNVKA-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.36
Rot. Bonds7

About methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate

methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate (PubChem CID 20904053) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate
PubChem CID20904053
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Namemethyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12)C(C)C
InChIInChI=1S/C19H28N6O3/c1-13(2)18(19(27)28-3)20-17(26)10-9-15-22-21-14-7-8-16(23-25(14)15)24-11-5-4-6-12-24/h7-8,13,18H,4-6,9-12H2,1-3H3,(H,20,26)
InChIKeyMJXBVPCDUMNVKA-UHFFFAOYSA-N
XLogP1.36
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate with MolForge

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Related Compounds

Ethyl 1-{3-[6-(4-methylpiperidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanoyl}piperidine-4-carboxylate
CID 20903685
Ethyl 2-{3-[6-(4-methylpiperidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamido}acetate
CID 20903690
Methyl 3-methyl-2-{3-[6-(4-methylpiperidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamido}butanoate
CID 20903724
1-(3,5-Dimethylpiperidin-1-YL)-3-[6-(piperidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propan-1-one
CID 20904042
Ethyl 1-[3-(6-{[3-(2-oxopyrrolidin-1-YL)propyl]amino}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)propanoyl]piperidine-4-carboxylate
CID 20957484
N-isopropyl-3-[6-(4-methylpiperidin-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903699
3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-propylpropanamide
CID 20903700
N-(2-methoxyethyl)-3-[6-(4-methylpiperidin-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903711
N-(3-methylbutyl)-3-[6-(4-methylpiperidin-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903705
Ethyl 2-{3-[6-(piperidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamido}propanoate
CID 20904052
N-(sec-butyl)-3-[6-(4-methylpiperidin-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903680
Ethyl 2-{3-[6-(4-methylpiperidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamido}propanoate
CID 20903723

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate (CID 20904053) is methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate is COC(=O)C(NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate?
The InChIKey is MJXBVPCDUMNVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-13(2)18(19(27)28-3)20-17(26)10-9-15-22-21-14-7-8-16(23-25(14)15)24-11-5-4-6-12-24/h7-8,13,18H,4-6,9-12H2,1-3H3,(H,20,26).
What are the key properties of methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate?
methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate has a molecular weight of 388.47 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]butanoate is sourced from PubChem (CID 20904053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).