6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile

C60H60N10O7S4 — CID 167680721

IUPAC6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2=CC3CCC2CC3)nc1.N#Cc1ccc(C2CC3CCC2CN3)nc1.N#Cc1ccc(C2CC3CCC2CN3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1.O=C(O)CCS(=O)(=O)c1cccc2ncsc12
InChIInChI=1S/C23H22N4O3S2.C14H14N2.C13H15N3.C10H9NO4S2/c24-11-15-4-7-19(25-12-15)18-10-17-6-5-16(18)13-27(17)22(28)8-9-32(29,30)21-3-1-2-20-23(21)31-14-26-20;15-8-11-3-6-14(16-9-11)13-7-10-1-4-12(13)5-2-10;14-6-9-1-4-13(16-7-9)12-5-11-3-2-10(12)8-15-11;12-9(13)4-5-17(14,15)8-3-1-2-7-10(8)16-6-11-7/h1-4,7,12,14,16-18H,5-6,8-10,13H2;3,6-7,9-10,12H,1-2,4-5H2;1,4,7,10-12,15H,2-3,5,8H2;1-3,6H,4-5H2,(H,12,13)
InChIKeyVMRHLJPKBYITOS-UHFFFAOYSA-N
MW1161.47 g/mol
LogP10.03
Rot. Bonds11

About 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile

6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile (PubChem CID 167680721) has the molecular formula C60H60N10O7S4 and a molecular weight of 1161.47 g/mol. Its IUPAC name is 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile
PubChem CID167680721
Molecular FormulaC60H60N10O7S4
Molecular Weight1161.47 g/mol
Exact Mass1160.35
IUPAC Name6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2=CC3CCC2CC3)nc1.N#Cc1ccc(C2CC3CCC2CN3)nc1.N#Cc1ccc(C2CC3CCC2CN3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1.O=C(O)CCS(=O)(=O)c1cccc2ncsc12
InChIInChI=1S/C23H22N4O3S2.C14H14N2.C13H15N3.C10H9NO4S2/c24-11-15-4-7-19(25-12-15)18-10-17-6-5-16(18)13-27(17)22(28)8-9-32(29,30)21-3-1-2-20-23(21)31-14-26-20;15-8-11-3-6-14(16-9-11)13-7-10-1-4-12(13)5-2-10;14-6-9-1-4-13(16-7-9)12-5-11-3-2-10(12)8-15-11;12-9(13)4-5-17(14,15)8-3-1-2-7-10(8)16-6-11-7/h1-4,7,12,14,16-18H,5-6,8-10,13H2;3,6-7,9-10,12H,1-2,4-5H2;1,4,7,10-12,15H,2-3,5,8H2;1-3,6H,4-5H2,(H,12,13)
InChIKeyVMRHLJPKBYITOS-UHFFFAOYSA-N
XLogP10.03
TPSA273.74 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.47
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile (CID 167680721) is 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile is N#Cc1ccc(C2=CC3CCC2CC3)nc1.N#Cc1ccc(C2CC3CCC2CN3)nc1.N#Cc1ccc(C2CC3CCC2CN3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1.O=C(O)CCS(=O)(=O)c1cccc2ncsc12.
What is the InChIKey of 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile?
The InChIKey is VMRHLJPKBYITOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2.C14H14N2.C13H15N3.C10H9NO4S2/c24-11-15-4-7-19(25-12-15)18-10-17-6-5-16(18)13-27(17)22(28)8-9-32(29,30)21-3-1-2-20-23(21)31-14-26-20;15-8-11-3-6-14(16-9-11)13-7-10-1-4-12(13)5-2-10;14-6-9-1-4-13(16-7-9)12-5-11-3-2-10(12)8-15-11;12-9(13)4-5-17(14,15)8-3-1-2-7-10(8)16-6-11-7/h1-4,7,12,14,16-18H,5-6,8-10,13H2;3,6-7,9-10,12H,1-2,4-5H2;1,4,7,10-12,15H,2-3,5,8H2;1-3,6H,4-5H2,(H,12,13).
What are the key properties of 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile?
6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile has a molecular weight of 1161.47 g/mol, XLogP of 10.03, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-azabicyclo[2.2.2]octan-5-yl)pyridine-3-carbonitrile;3-(1,3-benzothiazol-7-ylsulfonyl)propanoic acid;6-[2-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-azabicyclo[2.2.2]octan-5-yl]pyridine-3-carbonitrile;6-(2-bicyclo[2.2.2]oct-2-enyl)pyridine-3-carbonitrile is sourced from PubChem (CID 167680721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).