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

C20H30N6O3 — CID 20903724

IUPACmethyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12)C(C)C
InChIInChI=1S/C20H30N6O3/c1-13(2)19(20(28)29-4)21-18(27)8-7-16-23-22-15-5-6-17(24-26(15)16)25-11-9-14(3)10-12-25/h5-6,13-14,19H,7-12H2,1-4H3,(H,21,27)
InChIKeyKKEPBFZLSHJUKC-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.61
Rot. Bonds7

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

methyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate (PubChem CID 20903724) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate
PubChem CID20903724
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Namemethyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12)C(C)C
InChIInChI=1S/C20H30N6O3/c1-13(2)19(20(28)29-4)21-18(27)8-7-16-23-22-15-5-6-17(24-26(15)16)25-11-9-14(3)10-12-25/h5-6,13-14,19H,7-12H2,1-4H3,(H,21,27)
InChIKeyKKEPBFZLSHJUKC-UHFFFAOYSA-N
XLogP1.61
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate (CID 20903724) is methyl 3-methyl-2-[3-[6-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate is COC(=O)C(NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate?
The InChIKey is KKEPBFZLSHJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-13(2)19(20(28)29-4)21-18(27)8-7-16-23-22-15-5-6-17(24-26(15)16)25-11-9-14(3)10-12-25/h5-6,13-14,19H,7-12H2,1-4H3,(H,21,27).
What are the key properties of methyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate?
methyl 3-methyl-2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate has a molecular weight of 402.50 g/mol, XLogP of 1.61, 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-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate is sourced from PubChem (CID 20903724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).