3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C22H22N4O2 — CID 129277577

IUPAC3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCc1cc2c(nc1N1[C@@H]3CC[C@H]1CC(Oc1cccc(C#N)c1)C3)CNC2=O
InChIInChI=1S/C22H22N4O2/c1-13-7-19-20(12-24-22(19)27)25-21(13)26-15-5-6-16(26)10-18(9-15)28-17-4-2-3-14(8-17)11-23/h2-4,7-8,15-16,18H,5-6,9-10,12H2,1H3,(H,24,27)/t15-,16+,18?
InChIKeyWFWDYDAHKLKICM-BYICEURKSA-N
MW374.44 g/mol
LogP3.08
Rot. Bonds3

About 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 129277577) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID129277577
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCc1cc2c(nc1N1[C@@H]3CC[C@H]1CC(Oc1cccc(C#N)c1)C3)CNC2=O
InChIInChI=1S/C22H22N4O2/c1-13-7-19-20(12-24-22(19)27)25-21(13)26-15-5-6-16(26)10-18(9-15)28-17-4-2-3-14(8-17)11-23/h2-4,7-8,15-16,18H,5-6,9-10,12H2,1H3,(H,24,27)/t15-,16+,18?
InChIKeyWFWDYDAHKLKICM-BYICEURKSA-N
XLogP3.08
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 129277577) is 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is Cc1cc2c(nc1N1[C@@H]3CC[C@H]1CC(Oc1cccc(C#N)c1)C3)CNC2=O.
What is the InChIKey of 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is WFWDYDAHKLKICM-BYICEURKSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-13-7-19-20(12-24-22(19)27)25-21(13)26-15-5-6-16(26)10-18(9-15)28-17-4-2-3-14(8-17)11-23/h2-4,7-8,15-16,18H,5-6,9-10,12H2,1H3,(H,24,27)/t15-,16+,18?.
What are the key properties of 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5S)-8-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 129277577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).