3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine

C22H26N2O2 — CID 24758074

IUPAC3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine
SMILESCCC(CC)c1cc(C)n2nc(-c3cc4c(cc3C)OCO4)c(C)cc12
InChIInChI=1S/C22H26N2O2/c1-6-16(7-2)18-10-15(5)24-19(18)8-14(4)22(23-24)17-11-21-20(9-13(17)3)25-12-26-21/h8-11,16H,6-7,12H2,1-5H3
InChIKeyUBDBGSWWAIWABV-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.56
Rot. Bonds4

About 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine

3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine (PubChem CID 24758074) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine
PubChem CID24758074
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine
SMILESCCC(CC)c1cc(C)n2nc(-c3cc4c(cc3C)OCO4)c(C)cc12
InChIInChI=1S/C22H26N2O2/c1-6-16(7-2)18-10-15(5)24-19(18)8-14(4)22(23-24)17-11-21-20(9-13(17)3)25-12-26-21/h8-11,16H,6-7,12H2,1-5H3
InChIKeyUBDBGSWWAIWABV-UHFFFAOYSA-N
XLogP5.56
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine?
The IUPAC name of 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine (CID 24758074) is 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine?
The canonical SMILES for 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine is CCC(CC)c1cc(C)n2nc(-c3cc4c(cc3C)OCO4)c(C)cc12.
What is the InChIKey of 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine?
The InChIKey is UBDBGSWWAIWABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-6-16(7-2)18-10-15(5)24-19(18)8-14(4)22(23-24)17-11-21-20(9-13(17)3)25-12-26-21/h8-11,16H,6-7,12H2,1-5H3.
What are the key properties of 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine?
3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine has a molecular weight of 350.46 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 24758074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).