3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid

C20H23N3O3 — CID 10360713

IUPAC3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(CCC(=O)O)c(COC)nn12
InChIInChI=1S/C20H23N3O3/c1-4-15-5-7-18-20(14-9-13(2)10-21-11-14)16(6-8-19(24)25)17(12-26-3)22-23(15)18/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,24,25)
InChIKeyUECHVFIKTBUKTP-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.43
Rot. Bonds7

About 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid

3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (PubChem CID 10360713) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
PubChem CID10360713
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(CCC(=O)O)c(COC)nn12
InChIInChI=1S/C20H23N3O3/c1-4-15-5-7-18-20(14-9-13(2)10-21-11-14)16(6-8-19(24)25)17(12-26-3)22-23(15)18/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,24,25)
InChIKeyUECHVFIKTBUKTP-UHFFFAOYSA-N
XLogP3.43
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (CID 10360713) is 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is CCc1ccc2c(-c3cncc(C)c3)c(CCC(=O)O)c(COC)nn12.
What is the InChIKey of 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The InChIKey is UECHVFIKTBUKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-4-15-5-7-18-20(14-9-13(2)10-21-11-14)16(6-8-19(24)25)17(12-26-3)22-23(15)18/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,24,25).
What are the key properties of 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-ethyl-2-(methoxymethyl)-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 10360713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).