8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C22H24N4O4S — CID 71208340

IUPAC8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CC5CCC(C4)O5)c3n2)cc1
InChIInChI=1S/C22H24N4O4S/c1-13(2)31(28,29)17-7-3-14(4-8-17)19-10-24-21-20(25-19)18(9-23-21)22(27)26-11-15-5-6-16(12-26)30-15/h3-4,7-10,13,15-16H,5-6,11-12H2,1-2H3,(H,23,24)
InChIKeySARRZSGSXLZNGR-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.81
Rot. Bonds4

About 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 71208340) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID71208340
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CC5CCC(C4)O5)c3n2)cc1
InChIInChI=1S/C22H24N4O4S/c1-13(2)31(28,29)17-7-3-14(4-8-17)19-10-24-21-20(25-19)18(9-23-21)22(27)26-11-15-5-6-16(12-26)30-15/h3-4,7-10,13,15-16H,5-6,11-12H2,1-2H3,(H,23,24)
InChIKeySARRZSGSXLZNGR-UHFFFAOYSA-N
XLogP2.81
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 71208340) is 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CC5CCC(C4)O5)c3n2)cc1.
What is the InChIKey of 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is SARRZSGSXLZNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13(2)31(28,29)17-7-3-14(4-8-17)19-10-24-21-20(25-19)18(9-23-21)22(27)26-11-15-5-6-16(12-26)30-15/h3-4,7-10,13,15-16H,5-6,11-12H2,1-2H3,(H,23,24).
What are the key properties of 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 440.53 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 71208340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).