6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine

C22H22N6S — CID 68763898

IUPAC6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine
SMILESc1cc(-c2c(-c3ccsc3)nc3ccc(N4CC5CCCNC5C4)nn23)ccn1
InChIInChI=1S/C22H22N6S/c1-2-16-12-27(13-18(16)24-8-1)20-4-3-19-25-21(17-7-11-29-14-17)22(28(19)26-20)15-5-9-23-10-6-15/h3-7,9-11,14,16,18,24H,1-2,8,12-13H2
InChIKeyBOSXFZGSNQEIBK-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.71
Rot. Bonds3

About 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine

6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine (PubChem CID 68763898) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine
PubChem CID68763898
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC Name6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine
SMILESc1cc(-c2c(-c3ccsc3)nc3ccc(N4CC5CCCNC5C4)nn23)ccn1
InChIInChI=1S/C22H22N6S/c1-2-16-12-27(13-18(16)24-8-1)20-4-3-19-25-21(17-7-11-29-14-17)22(28(19)26-20)15-5-9-23-10-6-15/h3-7,9-11,14,16,18,24H,1-2,8,12-13H2
InChIKeyBOSXFZGSNQEIBK-UHFFFAOYSA-N
XLogP3.71
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine?
The IUPAC name of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine (CID 68763898) is 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine?
The canonical SMILES for 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine is c1cc(-c2c(-c3ccsc3)nc3ccc(N4CC5CCCNC5C4)nn23)ccn1.
What is the InChIKey of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine?
The InChIKey is BOSXFZGSNQEIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c1-2-16-12-27(13-18(16)24-8-1)20-4-3-19-25-21(17-7-11-29-14-17)22(28(19)26-20)15-5-9-23-10-6-15/h3-7,9-11,14,16,18,24H,1-2,8,12-13H2.
What are the key properties of 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine?
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine has a molecular weight of 402.53 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridin-4-yl-2-thiophen-3-ylimidazo[1,2-b]pyridazine is sourced from PubChem (CID 68763898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).