(3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C17H20N6O — CID 172655380

IUPAC(3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ccc4nccn4n3)C[C@H]2C[C@H]1n1ccnc1
InChIInChI=1S/C17H20N6O/c24-15-8-13-10-22(17-2-1-16-19-4-6-23(16)20-17)9-12(13)7-14(15)21-5-3-18-11-21/h1-6,11-15,24H,7-10H2/t12-,13+,14-,15-/m1/s1
InChIKeySPEBOLKKLUDYPU-LXTVHRRPSA-N
MW324.39 g/mol
LogP1.37
Rot. Bonds2

About (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172655380) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172655380
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name(3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ccc4nccn4n3)C[C@H]2C[C@H]1n1ccnc1
InChIInChI=1S/C17H20N6O/c24-15-8-13-10-22(17-2-1-16-19-4-6-23(16)20-17)9-12(13)7-14(15)21-5-3-18-11-21/h1-6,11-15,24H,7-10H2/t12-,13+,14-,15-/m1/s1
InChIKeySPEBOLKKLUDYPU-LXTVHRRPSA-N
XLogP1.37
TPSA71.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-imidazo[1,2-b]pyridazin-6-ylpiperidin-4-ol
CID 131704101
4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile
CID 172656636
(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912960
6-piperidin-1-ylimidazo[1,2-b]pyridazine
CID 23657730
(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672377
6-(4-pyridin-2-ylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 134310587
(3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 54672903
6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]imidazo[1,2-b]pyridazine
CID 126893887
6-(4-phenylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 134310574
(3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655703
1-imidazo[1,2-b]pyridazin-6-yl-N,N-dimethylpyrrolidine-3-carboxamide
CID 126857228
[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone
CID 172671826

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172655380) is (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(c3ccc4nccn4n3)C[C@H]2C[C@H]1n1ccnc1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is SPEBOLKKLUDYPU-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H20N6O/c24-15-8-13-10-22(17-2-1-16-19-4-6-23(16)20-17)9-12(13)7-14(15)21-5-3-18-11-21/h1-6,11-15,24H,7-10H2/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 324.39 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-imidazo[1,2-b]pyridazin-6-yl-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172655380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).