ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate

C23H28N6O4 — CID 20904135

IUPACethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCOCC3)nn12
InChIInChI=1S/C23H28N6O4/c1-2-33-23(31)18(16-17-6-4-3-5-7-17)24-22(30)11-10-20-26-25-19-8-9-21(27-29(19)20)28-12-14-32-15-13-28/h3-9,18H,2,10-16H2,1H3,(H,24,30)
InChIKeyOWSOKADDKNMEBZ-UHFFFAOYSA-N
MW452.52 g/mol
LogP1.18
Rot. Bonds9

About ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate

ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 20904135) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate
PubChem CID20904135
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Nameethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCOCC3)nn12
InChIInChI=1S/C23H28N6O4/c1-2-33-23(31)18(16-17-6-4-3-5-7-17)24-22(30)11-10-20-26-25-19-8-9-21(27-29(19)20)28-12-14-32-15-13-28/h3-9,18H,2,10-16H2,1H3,(H,24,30)
InChIKeyOWSOKADDKNMEBZ-UHFFFAOYSA-N
XLogP1.18
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate (CID 20904135) is ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCOCC3)nn12.
What is the InChIKey of ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is OWSOKADDKNMEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-2-33-23(31)18(16-17-6-4-3-5-7-17)24-22(30)11-10-20-26-25-19-8-9-21(27-29(19)20)28-12-14-32-15-13-28/h3-9,18H,2,10-16H2,1H3,(H,24,30).
What are the key properties of ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate?
ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 452.52 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 20904135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).