8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one

C18H21IN4O2 — CID 177313253

IUPAC8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1cc(I)c2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C18H21IN4O2/c19-15-9-16(22-11-4-5-12(22)8-13(24)7-11)21-18-14(15)10-20-23(18)17-3-1-2-6-25-17/h9-12,17H,1-8H2
InChIKeySTYIGVICQRZBEY-UHFFFAOYSA-N
MW452.30 g/mol
LogP3.44
Rot. Bonds2

About 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one

8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 177313253) has the molecular formula C18H21IN4O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID177313253
Molecular FormulaC18H21IN4O2
Molecular Weight452.30 g/mol
Exact Mass452.07
IUPAC Name8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1cc(I)c2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C18H21IN4O2/c19-15-9-16(22-11-4-5-12(22)8-13(24)7-11)21-18-14(15)10-20-23(18)17-3-1-2-6-25-17/h9-12,17H,1-8H2
InChIKeySTYIGVICQRZBEY-UHFFFAOYSA-N
XLogP3.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate
CID 177313631
6-chloro-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-amine
CID 171066775
6-chloro-N-cyclohexyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118518117
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702
1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 131697629
5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-4-carbonitrile
CID 171465762
4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine
CID 3246173
6-bromo-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 169212239
5-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
CID 121228950
4-ethynyl-1-(oxan-2-yl)indazole
CID 155167654
2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione
CID 142521999
6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
CID 134298715

Frequently Asked Questions

What is the IUPAC name of 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one (CID 177313253) is 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2c1cc(I)c2cnn(C3CCCCO3)c2n1.
What is the InChIKey of 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is STYIGVICQRZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN4O2/c19-15-9-16(22-11-4-5-12(22)8-13(24)7-11)21-18-14(15)10-20-23(18)17-3-1-2-6-25-17/h9-12,17H,1-8H2.
What are the key properties of 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one?
8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 452.30 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 177313253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).