5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol

C21H24N4OS — CID 170443209

IUPAC5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
SMILESCc1cc(N[C@@H]2CC[C@@H]3CCCN3C2)nnc1-c1ccc2sccc2c1O
InChIInChI=1S/C21H24N4OS/c1-13-11-19(22-14-4-5-15-3-2-9-25(15)12-14)23-24-20(13)17-6-7-18-16(21(17)26)8-10-27-18/h6-8,10-11,14-15,26H,2-5,9,12H2,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyFPRUWKJNXQBHPH-CABCVRRESA-N
MW380.52 g/mol
LogP4.41
Rot. Bonds3

About 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol

5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol (PubChem CID 170443209) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol.

Molecular Properties

Compound Name5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
PubChem CID170443209
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
SMILESCc1cc(N[C@@H]2CC[C@@H]3CCCN3C2)nnc1-c1ccc2sccc2c1O
InChIInChI=1S/C21H24N4OS/c1-13-11-19(22-14-4-5-15-3-2-9-25(15)12-14)23-24-20(13)17-6-7-18-16(21(17)26)8-10-27-18/h6-8,10-11,14-15,26H,2-5,9,12H2,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyFPRUWKJNXQBHPH-CABCVRRESA-N
XLogP4.41
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol with MolForge

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Related Compounds

5-[6-[(1-cyclobutylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 170442079
2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 171837838
5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
CID 170443425
5-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 170442389
5-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 164544830
tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 171838033
5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 170442606
5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 171586071
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
2-methyl-6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-(trifluoromethyl)phenol
CID 170381964
6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-5-ol
CID 164544832
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-phenylphenol
CID 170442310

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol?
The IUPAC name of 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol (CID 170443209) is 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol.
What is the SMILES notation for 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol?
The canonical SMILES for 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol is Cc1cc(N[C@@H]2CC[C@@H]3CCCN3C2)nnc1-c1ccc2sccc2c1O.
What is the InChIKey of 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol?
The InChIKey is FPRUWKJNXQBHPH-CABCVRRESA-N. The full InChI is InChI=1S/C21H24N4OS/c1-13-11-19(22-14-4-5-15-3-2-9-25(15)12-14)23-24-20(13)17-6-7-18-16(21(17)26)8-10-27-18/h6-8,10-11,14-15,26H,2-5,9,12H2,1H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol?
5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol has a molecular weight of 380.52 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol is sourced from PubChem (CID 170443209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).