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

C20H28N4O5S — CID 177313631

IUPACethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate
SMILESCCOS(=O)(=O)Cc1cc(N2C3CCC2COC3)nc2c1cnn2C1CCCCO1
InChIInChI=1S/C20H28N4O5S/c1-2-29-30(25,26)13-14-9-18(23-15-6-7-16(23)12-27-11-15)22-20-17(14)10-21-24(20)19-5-3-4-8-28-19/h9-10,15-16,19H,2-8,11-13H2,1H3
InChIKeyDPIWWIZINXTFKQ-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.36
Rot. Bonds6

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

ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate (PubChem CID 177313631) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate.

Molecular Properties

Compound Nameethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate
PubChem CID177313631
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Nameethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate
SMILESCCOS(=O)(=O)Cc1cc(N2C3CCC2COC3)nc2c1cnn2C1CCCCO1
InChIInChI=1S/C20H28N4O5S/c1-2-29-30(25,26)13-14-9-18(23-15-6-7-16(23)12-27-11-15)22-20-17(14)10-21-24(20)19-5-3-4-8-28-19/h9-10,15-16,19H,2-8,11-13H2,1H3
InChIKeyDPIWWIZINXTFKQ-UHFFFAOYSA-N
XLogP2.36
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate with MolForge

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Related Compounds

8-[4-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-one
CID 177313253
6-chloro-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-amine
CID 171066775
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
6-ethyl-1-(oxan-2-yl)indazol-4-amine
CID 175161622
5-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126503350
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 131697629
4-ethenyl-7-fluoro-5-methyl-1-(oxan-2-yl)indazole
CID 163261780
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
N-methyl-3-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-[1-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 177313294
6-chloro-N-cyclohexyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118518117
2-[5-methyl-1-(oxan-2-yl)indazol-6-yl]acetic acid
CID 126485697

Frequently Asked Questions

What is the IUPAC name of ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate?
The IUPAC name of 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) is ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate.
What is the SMILES notation for ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate?
The canonical SMILES for ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate is CCOS(=O)(=O)Cc1cc(N2C3CCC2COC3)nc2c1cnn2C1CCCCO1.
What is the InChIKey of ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate?
The InChIKey is DPIWWIZINXTFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-2-29-30(25,26)13-14-9-18(23-15-6-7-16(23)12-27-11-15)22-20-17(14)10-21-24(20)19-5-3-4-8-28-19/h9-10,15-16,19H,2-8,11-13H2,1H3.
What are the key properties of ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate?
ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate has a molecular weight of 436.53 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-yl]methanesulfonate is sourced from PubChem (CID 177313631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).