[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone

C24H24N4O3S — CID 162493696

IUPAC[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCSCn1nc(-c2coc3ccccc23)c2cnc(C(=O)N3CC4CCC(C3)C4O)cc21
InChIInChI=1S/C24H24N4O3S/c1-32-13-28-20-8-19(24(30)27-10-14-6-7-15(11-27)23(14)29)25-9-17(20)22(26-28)18-12-31-21-5-3-2-4-16(18)21/h2-5,8-9,12,14-15,23,29H,6-7,10-11,13H2,1H3
InChIKeyHYGOPOXZUXPMFX-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.01
Rot. Bonds4

About [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone

[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 162493696) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID162493696
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCSCn1nc(-c2coc3ccccc23)c2cnc(C(=O)N3CC4CCC(C3)C4O)cc21
InChIInChI=1S/C24H24N4O3S/c1-32-13-28-20-8-19(24(30)27-10-14-6-7-15(11-27)23(14)29)25-9-17(20)22(26-28)18-12-31-21-5-3-2-4-16(18)21/h2-5,8-9,12,14-15,23,29H,6-7,10-11,13H2,1H3
InChIKeyHYGOPOXZUXPMFX-UHFFFAOYSA-N
XLogP4.01
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 162493696) is [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone is CSCn1nc(-c2coc3ccccc23)c2cnc(C(=O)N3CC4CCC(C3)C4O)cc21.
What is the InChIKey of [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is HYGOPOXZUXPMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-32-13-28-20-8-19(24(30)27-10-14-6-7-15(11-27)23(14)29)25-9-17(20)22(26-28)18-12-31-21-5-3-2-4-16(18)21/h2-5,8-9,12,14-15,23,29H,6-7,10-11,13H2,1H3.
What are the key properties of [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone?
[3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 448.55 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzofuran-3-yl)-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridin-6-yl]-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 162493696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).